<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000141984</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="2.7391"
                        y3="0.7250"
                        z3="-0.1766"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.7330"
                        y3="-0.7941"
                        z3="-0.2537"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.7343"
                        y3="-0.7900"
                        z3="0.2536"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.7404"
                        y3="0.7208"
                        z3="0.1768"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.3856"
                        y3="1.4138"
                        z3="-0.0810"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.3826"
                        y3="-1.4828"
                        z3="-0.1207"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.3852"
                        y3="-1.4810"
                        z3="0.1198"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.3879"
                        y3="1.4118"
                        z3="0.0818"/>
                  <atom elementType="C" id="a9" x3="0.7740" y3="1.5874" z3="1.1646"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.8063"
                        y3="-1.6573"
                        z3="1.1415"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.8091"
                        y3="-1.6553"
                        z3="-1.1425"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.7767"
                        y3="1.5869"
                        z3="-1.1638"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.6177"
                        y3="1.5852"
                        z3="-1.2447"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.5825"
                        y3="-1.6535"
                        z3="-1.2625"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.5853"
                        y3="-1.6538"
                        z3="1.2616"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.6204"
                        y3="1.5835"
                        z3="1.2455"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.5420"
                        y3="1.9438"
                        z3="2.3925"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.6349"
                        y3="-1.6685"
                        z3="2.3842"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.6377"
                        y3="-1.6647"
                        z3="-2.3849"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.5455"
                        y3="1.9430"
                        z3="-2.3915"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.4837"
                        y3="1.2713"
                        z3="0.4150"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.0966"
                        y3="0.7883"
                        z3="-1.2124"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.5044"
                        y3="-1.3408"
                        z3="0.3008"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.0492"
                        y3="-0.8479"
                        z3="-1.3040"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.0503"
                        y3="-0.8435"
                        z3="1.3039"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.5069"
                        y3="-1.3352"
                        z3="-0.3009"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.0982"
                        y3="0.7832"
                        z3="1.2126"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.4857"
                        y3="1.2661"
                        z3="-0.4147"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.1047"
                        y3="1.5926"
                        z3="-2.2169"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.0333"
                        y3="-1.5954"
                        z3="-2.2513"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.0360"
                        y3="-1.5957"
                        z3="2.2505"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.1074"
                        y3="1.5894"
                        z3="2.2177"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.0414"
                        y3="2.9087"
                        z3="2.2574"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.8967"
                        y3="2.0236"
                        z3="3.2740"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.2939"
                        y3="1.1810"
                        z3="2.6163"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.1134"
                        y3="-2.1936"
                        z3="3.1927"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.5742"
                        y3="-2.2084"
                        z3="2.2268"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.8569"
                        y3="-0.6561"
                        z3="2.7287"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.5780"
                        y3="-2.2027"
                        z3="-2.2278"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.8577"
                        y3="-0.6518"
                        z3="-2.7292"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.1171"
                        y3="-2.1906"
                        z3="-3.1936"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.9003"
                        y3="2.0253"
                        z3="-3.2729"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.0471"
                        y3="2.9066"
                        z3="-2.2554"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.2957"
                        y3="1.1788"
                        z3="-2.6161"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
               </bondArray>
               <formula concise="C 20 H 24"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.21399999999988</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/C20H24/c1-13-9-18-7-8-20-12-15(3)19(11-16(20)4)6-5-17(13)10-14(18)2/h9-12H,5-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,20,19,18,1,3,4,2,16,13,15,14,9,12,11,10,5,8,7,6/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44CCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7;s8;s5s12;s6s11;s7s10;s8s9;s9;s10;s11;s12;s1;s1;s2;s2;s3;s3;s4;s4;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22073.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=000141984.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000141984</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">3 5 21 22 4 6 23 24 7 25 26 8 27 28 9 13 10 14 11 15 12 16 16 17 15 18 14 19 13 20 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.5749 1.5217 1.0968 1.0976 1.5749 1.5217 1.0961 1.0982 1.5217 1.0981 1.0962 1.5218 1.0976 1.0967 1.3985 1.4047 1.3985 1.4046 1.3985 1.4048 1.3985 1.4045 1.3968 1.4915 1.3968 1.4937 1.3968 1.4934 1.3967 1.4917 1.0874 1.0883 1.0883 1.0874 1.0948 1.0954 1.0942 1.0961 1.0948 1.0922 1.0947 1.0922 1.0962 1.0954 1.0948 1.0942</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">3 3 3 5 5 21 4 4 4 6 6 23 1 1 1 7 7 25 2 2 2 8 8 27 1 1 9 2 2 10 3 3 11 4 4 12 5 5 16 6 6 15 7 7 14 8 8 13 5 5 12 6 6 11 7 7 10 8 8 9 9 9 9 33 33 34 10 10 10 36 36 37 11 11 11 39 39 40 12 12 12 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 13 13 10 14 14 11 15 15 12 16 16 16 17 17 15 18 18 14 19 19 13 20 20 12 29 29 11 30 30 10 31 31 9 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">114.5549 109.5048 108.3158 110.1522 108.8382 105.0218 114.5585 109.766 107.8907 110.7687 108.4777 104.8778 114.552 107.894 109.7623 108.4883 110.7655 104.8784 114.5533 108.3106 109.5146 108.8332 110.1547 105.0211 120.0758 119.3025 118.9238 120.0702 119.304 118.9321 120.0798 119.29 118.9311 120.059 119.3044 118.9357 119.1989 122.5301 117.8419 119.1999 121.5501 118.762 119.1973 121.5436 118.7721 119.1927 122.5272 117.8492 119.8614 119.78 119.9266 119.8563 119.745 119.3954 119.8495 119.7472 119.3968 119.8595 119.7819 119.9263 110.1133 112.1224 110.8322 107.6871 109.0371 106.9184 110.6925 111.1027 111.6064 106.1415 107.9457 109.1522 111.1188 111.6032 110.6873 109.1479 106.1434 107.9403 112.1235 110.1163 110.8288 107.6831 106.9264 109.0322</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="114">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">5 5 5 21 21 21 22 22 22 3 3 21 21 22 22 6 6 6 23 23 23 24 24 24 4 4 23 23 24 24 1 1 25 25 26 26 2 2 27 27 28 28 1 1 13 13 1 1 9 9 2 2 14 14 2 2 10 10 3 3 15 15 3 3 11 11 4 4 16 16 4 4 12 12 5 5 17 17 5 5 5 16 16 16 6 6 18 18 6 6 6 15 15 15 7 7 19 19 7 7 7 14 14 14 8 8 20 20 8 8 8 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18 18 14 14 14 14 19 19 19 19 19 19 13 13 13 13 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">7 25 26 7 25 26 7 25 26 9 13 9 13 9 13 8 27 28 8 27 28 8 27 28 10 14 10 14 10 14 11 15 11 15 11 15 12 16 12 16 12 16 16 17 16 17 12 29 12 29 15 18 15 18 11 30 11 30 14 19 14 19 10 31 10 31 13 20 13 20 9 32 9 32 8 32 8 32 33 34 35 33 34 35 7 31 7 31 36 37 38 36 37 38 6 30 6 30 39 40 41 39 40 41 5 29 5 29 42 43 44 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">24.9365 -95.9842 150.2681 149.246 28.3253 -85.4224 -96.7443 142.3351 28.5874 64.9331 -100.0646 -59.0321 135.9703 -173.6723 21.3301 24.8884 -96.7809 149.2078 150.2322 28.5629 -85.4483 -96.0206 142.31 28.2988 64.9718 -100.0456 -59.8448 135.1378 -174.4433 20.5393 64.9168 -100.077 -174.4907 20.5155 -59.8872 135.119 64.9583 -100.028 -173.6586 21.3551 -59.0208 135.993 -148.7596 38.9246 16.2944 -156.0214 149.0344 -23.4191 -16.1369 171.4097 -148.785 23.0991 16.2877 -171.8282 149.0453 -19.4307 -16.1434 175.3807 -148.7504 23.144 16.2968 -171.8088 149.0151 -19.4422 -16.1519 175.3908 -148.762 38.9378 16.2792 -156.0211 149.0334 -23.4178 -16.1223 171.4265 -0.2553 172.1849 172.42 -15.1398 60.9098 -179.2137 -59.8212 -111.5048 8.3717 127.7642 -0.2292 168.2687 -172.3411 -3.8433 157.5365 39.8706 -82.2083 -30.5448 -148.2107 89.7104 -0.2381 168.2782 -172.3587 -3.8423 39.8165 -82.2659 157.4915 -148.2556 89.662 -30.5807 -0.2377 172.2046 172.422 -15.1357 -179.2798 60.8459 -59.8787 8.3218 -111.5524 127.723</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">254</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">264</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">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 71368 LenC2= 13476 LenP2D= 44581.</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= 248 RedAO= T EigKep= 4.16D-04 NBF= 248</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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 13 out of a maximum of 254</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="126">0.00096 0.00167 0.00405 0.00692 0.00852 0.00877 0.01479 0.01560 0.01601 0.01655 0.01685 0.01750 0.01885 0.01949 0.01983 0.02037 0.02093 0.02100 0.02102 0.02107 0.02154 0.02315 0.02444 0.02549 0.03004 0.03681 0.05197 0.05425 0.05646 0.05875 0.06589 0.06964 0.07105 0.07167 0.07177 0.07200 0.07216 0.07233 0.07243 0.07680 0.07869 0.08146 0.08969 0.09195 0.09227 0.09265 0.11014 0.11206 0.14167 0.14406 0.15683 0.15855 0.15868 0.15883 0.15891 0.15938 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16017 0.16049 0.16132 0.16242 0.18726 0.19152 0.22107 0.22362 0.22700 0.23117 0.23181 0.23665 0.24016 0.24683 0.24826 0.24834 0.24935 0.25538 0.26168 0.27013 0.28609 0.30139 0.30244 0.32574 0.33064 0.33143 0.33276 0.33870 0.33889 0.33907 0.33950 0.34011 0.34058 0.34085 0.34112 0.34124 0.34126 0.34173 0.34198 0.34202 0.34260 0.34269 0.34282 0.34336 0.34391 0.34490 0.34600 0.34808 0.35013 0.35021 0.35135 0.35327 0.39349 0.40900 0.41511 0.42225 0.43564 0.43902 0.45110 0.45661 0.45666 0.45689 0.45972 0.49992</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.15400239D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00074550 0.00000076</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000074 0.00000012</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="244">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="244">3.05885 2.88250 2.09048 2.09010 3.05885 2.88287 2.09049 2.09008 2.88285 2.09008 2.09049 2.88247 2.09010 2.09049 2.69406 2.67968 2.69393 2.67952 2.69392 2.67950 2.69404 2.67967 2.67548 2.86950 2.67536 2.86955 2.67536 2.86955 2.67548 2.86949 2.07630 2.07611 2.07611 2.07630 2.09009 2.08620 2.09379 2.08615 2.09027 2.09369 2.09027 2.09369 2.08615 2.08620 2.09008 2.09380 1.96683 1.87157 1.88938 1.95829 1.90670 1.86721 1.96615 1.87161 1.88976 1.95815 1.90720 1.86714 1.96616 1.88974 1.87161 1.90722 1.95815 1.86714 1.96685 1.88935 1.87155 1.90672 1.95831 1.86721 2.12936 2.08218 2.05301 2.12834 2.08219 2.05388 2.12832 2.08219 2.05390 2.12933 2.08221 2.05302 2.05618 2.12336 2.09739 2.05619 2.12247 2.09827 2.05618 2.12244 2.09830 2.05618 2.12336 2.09739 2.14064 2.07032 2.06408 2.14016 2.07038 2.06443 2.14015 2.07037 2.06443 2.14063 2.07033 2.06408 1.94977 1.93680 1.94977 1.88099 1.86794 1.87482 1.93743 1.94913 1.94949 1.88094 1.87553 1.86759 1.94914 1.94945 1.93746 1.86758 1.88095 1.87553 1.93679 1.94980 1.94975 1.88099 1.87480 1.86794 0.26750 -1.84375 2.43031 2.43090 0.31965 -1.68948 -1.84327 2.32867 0.31953 1.28562 -1.64480 -0.82908 2.52369 -2.89671 0.45605 0.26751 -1.84328 2.43092 2.43031 0.31952 -1.68947 -1.84372 2.32867 0.31969 1.28564 -1.64406 -0.82852 2.52497 -2.89631 0.45718 1.28576 -1.64399 -2.89619 0.45724 -0.82839 2.52504 1.28567 -1.64480 -2.89668 0.45604 -0.82902 2.52370 -2.66176 0.36005 0.27202 -2.98936 2.66383 -0.33843 -0.27576 3.00517 -2.66230 0.35951 0.27067 -2.99069 2.66475 -0.33692 -0.27393 3.00758 -2.66241 0.35933 0.27062 -2.99083 2.66485 -0.33679 -0.27387 3.00766 -2.66184 0.35993 0.27199 -2.98942 2.66390 -0.33835 -0.27573 3.00520 -0.00240 3.00033 -3.02607 -0.02334 0.94638 3.04596 -1.14548 -2.31778 -0.21820 1.87355 -0.00282 2.99928 -3.02637 -0.02426 3.06665 0.96713 -1.12364 -0.19756 -2.29708 1.89533 -0.00276 2.99937 -3.02623 -0.02410 0.96725 -1.12349 3.06681 -2.29704 1.89540 -0.19748 -0.00237 3.00036 -3.02599 -0.02326 3.04546 0.94586 -1.14601 -0.21874 -2.31834 1.87298</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">0.000030 0.000005 0.004482 0.000745</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">-1.144302e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 1 1 2 2 2 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">3 5 21 22 4 6 23 24 7 25 26 8 27 28 9 13 10 14 11 15 12 16 16 17 15 18 14 19 13 20 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.6187 1.5254 1.1062 1.106 1.6187 1.5255 1.1062 1.106 1.5255 1.106 1.1062 1.5253 1.106 1.1062 1.4256 1.418 1.4256 1.4179 1.4256 1.4179 1.4256 1.418 1.4158 1.5185 1.4157 1.5185 1.4157 1.5185 1.4158 1.5185 1.0987 1.0986 1.0986 1.0987 1.106 1.104 1.108 1.1039 1.1061 1.1079 1.1061 1.1079 1.1039 1.104 1.106 1.108</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">3 3 3 5 5 21 4 4 4 6 6 23 1 1 1 7 7 25 2 2 2 8 8 27 1 1 9 2 2 10 3 3 11 4 4 12 5 5 16 6 6 15 7 7 14 8 8 13 5 5 12 6 6 11 7 7 10 8 8 9 9 9 9 33 33 34 10 10 10 36 36 37 11 11 11 39 39 40 12 12 12 42 42 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">5 21 22 21 22 22 6 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 9 13 13 10 14 14 11 15 15 12 16 16 16 17 17 15 18 18 14 19 19 13 20 20 12 29 29 11 30 30 10 31 31 9 32 32 33 34 35 34 35 35 36 37 38 37 38 38 39 40 41 40 41 41 42 43 44 43 44 44</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">112.6913 107.2328 108.2536 112.2019 109.2458 106.9833 112.6523 107.2353 108.2754 112.1936 109.2747 106.9795 112.6528 108.2744 107.2352 109.2757 112.1936 106.9791 112.6921 108.2518 107.2319 109.2471 112.2026 106.983 122.0035 119.3002 117.6286 121.9446 119.3005 117.6787 121.9439 119.3006 117.6798 122.0017 119.3017 117.6293 117.8105 121.6598 120.1716 117.8108 121.6087 120.222 117.8105 121.6069 120.2236 117.8103 121.6595 120.1718 122.6495 118.6206 118.2629 122.6219 118.6238 118.2831 122.6218 118.6237 118.2832 122.6491 118.6209 118.2629 111.7136 110.9703 111.7137 107.7726 107.0249 107.419 111.0068 111.6768 111.6973 107.7698 107.46 107.0048 111.6776 111.695 111.008 107.0044 107.7704 107.4601 110.9699 111.7154 111.7126 107.7726 107.4184 107.025</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="113">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="113">5 5 5 21 21 21 22 22 22 3 3 21 21 22 22 6 6 6 23 23 23 24 24 24 4 4 23 23 24 24 1 1 25 25 26 26 2 2 27 27 28 28 1 1 13 13 1 1 9 9 2 2 14 14 2 2 10 10 3 3 15 15 3 3 11 11 4 4 16 16 4 4 12 12 5 5 17 17 5 5 5 16 16 16 6 6 18 18 6 6 6 15 15 15 7 7 19 19 7 7 7 14 14 14 8 8 20 20 8 8 8 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="113">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="113">3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 16 16 16 16 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18 18 14 14 14 14 19 19 19 19 19 19 13 13 13 13 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="113">7 25 26 7 25 26 7 25 26 9 13 9 13 9 13 8 27 28 8 27 28 8 27 28 10 14 10 14 10 14 11 15 11 15 11 15 12 16 12 16 12 16 16 17 16 17 12 29 12 29 15 18 15 18 11 30 11 30 14 19 14 19 10 31 10 31 13 20 13 20 9 32 9 32 8 32 8 32 33 34 35 33 34 35 7 31 7 31 36 37 38 36 37 38 6 30 6 30 39 40 41 39 40 41 5 29 5 29 42 43 44 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="113">15.3267 -105.6389 139.2463 139.2803 18.3146 -96.8002 -105.6115 133.4229 18.308 73.6605 -94.24 -47.5027 144.5969 -165.9695 26.13 15.3272 -105.612 139.2815 139.2465 18.3073 -96.7992 -105.6376 133.4232 18.3167 73.6615 -94.1979 -47.4704 144.6702 -165.9464 26.1942 73.6688 -94.1937 -165.9394 26.1981 -47.4633 144.6742 73.6636 -94.2399 -165.9673 26.1293 -47.4995 144.5971 -152.5077 20.6294 15.5855 -171.2775 152.6263 -19.3905 -15.7999 172.1834 -152.5388 20.5986 15.5085 -171.3542 152.6789 -19.3042 -15.6951 172.3218 -152.5449 20.5881 15.5053 -171.3617 152.6849 -19.2969 -15.6918 172.3264 -152.5122 20.6225 15.584 -171.2814 152.6303 -19.3861 -15.7983 172.1852 -0.1373 171.9063 -173.3808 -1.3372 54.2235 174.5206 -65.6312 -132.7988 -12.5017 107.3466 -0.1614 171.8464 -173.398 -1.3902 175.7059 55.4123 -64.3801 -11.3196 -131.6132 108.5944 -0.1579 171.8512 -173.3899 -1.3809 55.4196 -64.3712 175.7154 -131.6106 108.5986 -11.3148 -0.1356 171.9082 -173.3767 -1.3328 174.4919 54.1937 -65.6616 -12.5329 -132.8311</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="113">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.7391"
                                 y3="0.7250"
                                 z3="-0.1766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.7330"
                                 y3="-0.7941"
                                 z3="-0.2537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.7343"
                                 y3="-0.7900"
                                 z3="0.2536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.7404"
                                 y3="0.7208"
                                 z3="0.1768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.3856"
                                 y3="1.4138"
                                 z3="-0.0810">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.3826"
                                 y3="-1.4828"
                                 z3="-0.1207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.3852"
                                 y3="-1.4810"
                                 z3="0.1198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.3879"
                                 y3="1.4118"
                                 z3="0.0818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="0.7740" y3="1.5874" z3="1.1646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.8063"
                                 y3="-1.6573"
                                 z3="1.1415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.8091"
                                 y3="-1.6553"
                                 z3="-1.1425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.7767"
                                 y3="1.5869"
                                 z3="-1.1638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.6177"
                                 y3="1.5852"
                                 z3="-1.2447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.5825"
                                 y3="-1.6535"
                                 z3="-1.2625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.5853"
                                 y3="-1.6538"
                                 z3="1.2616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.6204"
                                 y3="1.5835"
                                 z3="1.2455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.5420"
                                 y3="1.9438"
                                 z3="2.3925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.6349"
                                 y3="-1.6685"
                                 z3="2.3842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.6377"
                                 y3="-1.6647"
                                 z3="-2.3849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.5455"
                                 y3="1.9430"
                                 z3="-2.3915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.4837"
                                 y3="1.2713"
                                 z3="0.4150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.0966"
                                 y3="0.7883"
                                 z3="-1.2124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.5044"
                                 y3="-1.3408"
                                 z3="0.3008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.0492"
                                 y3="-0.8479"
                                 z3="-1.3040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.0503"
                                 y3="-0.8435"
                                 z3="1.3039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.5069"
                                 y3="-1.3352"
                                 z3="-0.3009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.0982"
                                 y3="0.7832"
                                 z3="1.2126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.4857"
                                 y3="1.2661"
                                 z3="-0.4147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.1047"
                                 y3="1.5926"
                                 z3="-2.2169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.0333"
                                 y3="-1.5954"
                                 z3="-2.2513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.0360"
                                 y3="-1.5957"
                                 z3="2.2505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.1074"
                                 y3="1.5894"
                                 z3="2.2177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.0414"
                                 y3="2.9087"
                                 z3="2.2574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.8967"
                                 y3="2.0236"
                                 z3="3.2740">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.2939"
                                 y3="1.1810"
                                 z3="2.6163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.1134"
                                 y3="-2.1936"
                                 z3="3.1927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.5742"
                                 y3="-2.2084"
                                 z3="2.2268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.8569"
                                 y3="-0.6561"
                                 z3="2.7287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.5780"
                                 y3="-2.2027"
                                 z3="-2.2278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.8577"
                                 y3="-0.6518"
                                 z3="-2.7292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.1171"
                                 y3="-2.1906"
                                 z3="-3.1936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.9003"
                                 y3="2.0253"
                                 z3="-3.2729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.0471"
                                 y3="2.9066"
                                 z3="-2.2554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.2957"
                                 y3="1.1788"
                                 z3="-2.6161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 24"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.21399999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H24/c1-13-9-18-7-8-20-12-15(3)19(11-16(20)4)6-5-17(13)10-14(18)2/h9-12H,5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,20,19,18,1,3,4,2,16,13,15,14,9,12,11,10,5,8,7,6/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44CCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7;s8;s5s12;s6s11;s7s10;s8s9;s9;s10;s11;s12;s1;s1;s2;s2;s3;s3;s4;s4;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 5.679568 0.000000 1.574903 5.490787 0.000000 5.490886 1.574899 5.679855 0.000000 1.521692 4.676271 2.605318 4.191728 0.000000 4.676101 1.521702 4.191532 2.605375 4.006844 0.000000 2.605251 4.191766 1.521662 4.676724 2.901756 2.778230 0.000000 4.191729 2.605350 4.676534 1.521763 2.778275 2.901679 4.007470 0.000000 2.530646 4.470142 3.213211 3.752033 1.398467 3.965986 3.298523 2.424274 0.000000 4.470190 2.530587 3.751856 3.213526 3.966180 1.398471 2.424381 3.298575 3.609149 0.000000 3.213050 3.752080 2.530659 4.470498 3.298259 2.424331 1.398454 3.966462 3.979830 2.797531 0.000000 3.752104 3.213184 4.470548 2.530505 2.424451 3.298216 3.966541 1.398479 2.797520 3.979965 3.609304 0.000000 2.526088 4.227332 3.516600 3.747624 1.404723 3.831083 3.442746 2.410830 2.414366 4.270308 3.247756 1.396746 0.000000 4.227229 2.526044 3.747713 3.516450 3.831147 1.404637 2.410882 3.442655 4.270169 2.414398 1.396765 3.247714 3.453980 0.000000 3.516527 3.747844 2.525948 4.227978 3.442851 2.410939 1.404780 3.831886 3.248137 1.396777 2.414495 4.270802 4.095572 2.781158 0.000000 3.747750 3.516200 4.227455 2.526019 2.410899 3.442332 3.831552 1.404541 1.396750 3.247793 4.270344 2.414367 2.781005 4.095079 3.454574 0.000000 3.085255 5.724866 3.670168 4.974335 2.534475 5.158590 4.113272 3.769174 1.491504 4.477436 5.097734 4.260401 3.769900 5.550954 3.890621 2.474146 0.000000 5.605213 2.988129 4.939750 3.435622 4.970031 2.524414 3.779374 3.853609 4.229788 1.493655 4.290795 4.891057 5.369328 3.795549 2.487918 3.591845 4.810559 0.000000 3.435162 4.939937 2.988196 5.605415 3.853397 3.779140 2.524089 4.970283 4.890918 4.290535 1.493393 4.230049 3.591978 2.487809 3.795343 5.369322 5.987819 5.783964 0.000000 4.974646 3.670431 5.725603 3.085081 3.769590 4.113292 5.159400 2.534605 4.260561 5.098104 4.477935 1.491680 2.474390 3.890607 5.551794 3.769989 5.693796 5.988175 4.811269 0.000000 1.096751 6.584861 2.199229 6.252936 2.160636 5.617198 3.473615 4.885002 2.829186 5.244864 4.259610 4.554473 3.326724 5.282276 4.204006 4.198909 2.851835 6.222559 4.457270 5.798317 0.000000 1.097586 6.116153 2.184364 6.000417 2.144490 5.139352 3.139008 4.708975 3.418064 5.172469 3.347943 3.955070 2.604043 4.415957 4.288491 4.526555 4.092342 6.431057 3.085507 4.926733 1.741139 0.000000 6.593689 1.096088 6.263145 2.202105 5.625450 2.167916 4.894957 3.479129 5.255969 2.843711 4.559420 4.261083 5.285996 3.328541 4.212689 4.214433 6.374163 2.818328 5.810257 4.676442 7.461210 7.099017 0.000000 6.103234 1.098183 5.989853 2.179208 5.126253 2.140293 4.700205 3.128355 5.161543 3.415582 3.945181 3.333491 4.401096 2.595250 4.521213 4.279103 6.522026 4.034408 4.878785 3.351551 7.079884 6.360534 1.739408 0.000000 2.179201 5.989584 1.098111 6.103245 3.128031 4.699871 2.140340 5.126161 3.333200 3.944871 3.415680 5.161620 4.279192 4.521034 2.595111 4.400884 3.350979 4.878399 4.034483 6.522418 2.334600 2.999447 6.649632 6.633631 0.000000 2.202133 6.263495 1.096186 6.594247 3.479263 4.895045 2.167915 5.625970 4.261223 4.559382 2.844096 5.256662 4.215089 4.212978 3.328462 5.286281 4.676225 5.810246 2.818783 6.375261 2.703127 2.347005 7.037073 6.650272 1.739435 0.000000 6.000611 2.184326 6.116592 1.097632 4.709089 3.139383 5.140203 2.144522 3.955120 3.348716 5.172985 3.417978 4.526526 4.288633 4.416961 2.604046 4.926521 3.086216 6.431405 4.092133 6.647993 6.652533 2.346860 2.999361 6.360703 7.099693 0.000000 6.252809 2.199296 6.585026 1.096675 4.884950 3.473603 5.617643 2.160672 4.554390 4.259954 5.244957 2.828912 4.198645 4.203736 5.282882 3.326703 5.798053 4.457710 6.222580 2.851369 7.018616 6.647653 2.703372 2.334605 7.079781 7.461646 1.741107 0.000000 2.754418 4.927315 3.799441 4.612443 2.161699 4.476472 3.871158 3.395551 3.397636 5.049022 3.433740 2.156089 1.087381 3.780832 4.786319 3.868367 4.643398 6.269793 3.304893 2.678960 3.562271 2.371410 6.015601 4.903500 4.702763 4.244247 5.484612 4.942297 0.000000 4.890771 2.742529 4.595433 3.764923 4.429059 2.161977 3.388856 3.822610 5.006488 3.400949 2.151154 3.372763 3.722266 1.088265 3.868300 4.743786 6.381456 4.674947 2.675237 3.578027 5.977492 4.880309 3.561512 2.349465 5.466314 4.948250 4.681896 4.192320 3.838694 0.000000 3.765237 4.595535 2.742441 4.891585 3.822983 3.388947 2.162170 4.429854 3.373418 2.151219 3.401101 5.007222 4.744420 3.868340 1.088315 3.723036 3.578304 2.675235 4.674798 6.382374 4.192849 4.682009 4.947882 5.466492 2.349311 3.561299 4.881394 5.978207 5.488865 4.954615 0.000000 4.612529 3.798877 4.927260 2.754347 3.395572 3.870693 4.476784 2.161548 2.156082 3.433647 5.048960 3.397633 3.868359 4.785782 3.781231 1.087371 2.678708 3.304526 6.269662 4.643457 4.942582 5.484611 4.243370 4.702488 4.903111 6.015679 2.371385 3.562354 4.955711 5.488206 3.839284 0.000000 3.343604 6.543030 4.263298 5.655211 2.851826 6.055114 4.926398 4.328284 2.132217 5.495724 5.823056 4.625306 4.005406 6.331526 4.891651 3.140904 1.094844 5.872139 6.529158 5.950689 2.855827 4.201078 7.255510 7.260153 4.000756 5.167521 5.659050 6.355084 4.756983 7.075950 4.615246 3.414245 0.000000 4.121582 5.792998 4.518400 4.951609 3.444837 5.386468 4.740235 3.972888 2.157520 4.582225 5.748691 4.762882 4.548482 6.024029 4.203569 2.571010 1.095364 4.564246 6.795277 6.169986 3.928410 5.147165 6.287192 6.691317 4.091399 5.556491 4.663388 5.778040 5.511716 6.881206 3.763813 2.306668 1.768394 0.000000 2.864687 6.116179 3.108238 5.613120 2.855632 5.301288 3.760916 4.475780 2.140722 4.454461 4.937389 4.886972 4.228516 5.599389 3.576397 3.245650 1.094214 4.858908 5.791425 6.356076 2.503897 3.931601 6.733595 6.930650 2.528465 4.038897 5.585997 6.526713 4.994340 6.517069 3.070209 3.448842 1.782558 1.759179 0.000000 5.891703 4.057016 5.041150 4.498501 5.474984 3.399459 4.024117 4.769901 4.687369 2.142277 4.772812 5.777944 6.080013 4.519112 2.627948 4.277981 4.980918 1.096068 6.241627 6.962863 6.391751 6.783858 3.848017 5.077257 4.767256 5.855704 4.089201 5.532691 6.965562 5.477353 2.421806 3.906629 6.071327 4.672461 4.830099 0.000000 6.527812 2.859780 5.838283 3.579153 5.841771 2.730781 4.543722 4.371977 5.171732 2.146406 4.806747 5.397358 6.052350 4.055860 3.349871 4.377075 5.849045 1.094784 6.269249 6.294525 7.217277 7.277794 2.308133 3.813546 5.860861 6.643156 3.202007 4.458756 6.908573 4.775303 3.661899 4.071225 6.891256 5.572576 5.944589 1.751319 0.000000 5.609940 3.111480 5.217582 3.031274 4.763686 3.004575 4.242409 3.391497 3.794909 2.150666 4.805429 4.620545 5.189892 4.306806 3.018630 2.957131 4.292439 1.092208 6.275222 5.750542 6.131076 6.492744 3.012934 4.209636 5.113295 6.197580 2.431249 4.028499 6.187624 5.134297 3.079025 2.421805 5.303458 3.880780 4.540563 1.769744 1.782150 0.000000 3.578380 5.838488 2.859632 6.527965 4.371457 4.543620 2.730357 5.841851 5.397004 4.806572 2.146283 5.171767 4.376922 3.349953 4.055620 6.052180 6.293960 6.269325 1.094664 5.849520 4.457955 3.200947 6.643213 5.861252 3.813581 2.308323 7.278131 7.217227 4.071245 3.662083 4.775079 6.908304 6.821391 7.138500 5.915695 6.558074 6.810922 6.828411 0.000000 3.031206 5.217555 3.112013 5.609937 3.391540 4.241978 3.004601 4.763831 4.620617 4.805231 2.150393 3.795039 2.957281 3.018143 4.306912 5.189970 5.750532 6.275252 1.092204 4.292878 4.028422 2.430935 6.197398 5.113445 4.210100 3.013891 6.492916 6.130838 2.422146 3.078417 5.134545 6.187618 6.130015 6.642266 5.667786 6.802461 6.828373 6.602041 1.782000 0.000000 4.498210 5.041477 4.057118 5.892041 4.769913 4.023953 3.399122 5.475450 5.777968 4.772522 2.142060 4.687864 4.278350 2.627977 4.518824 6.080160 6.962637 6.241630 1.096171 4.981912 5.532408 4.088694 5.855873 4.767755 5.077346 3.848450 6.784308 6.391935 3.907262 2.422068 5.477108 6.965556 7.521342 7.722558 6.819639 6.764611 6.557953 6.802426 1.751327 1.769763 0.000000 4.952079 4.519223 5.794172 4.121665 3.973348 4.740859 5.387770 3.445018 4.763029 5.749548 4.583391 2.157724 2.571305 4.204316 6.025319 4.548568 6.169946 6.796071 4.565752 1.095410 5.778285 4.663801 5.557274 4.092630 6.692111 6.288812 5.147163 3.928102 2.307031 3.764415 6.882503 5.511768 6.325995 6.789043 6.752661 7.723245 7.139528 6.642604 5.573759 3.881886 4.674399 0.000000 5.655838 4.262915 6.543831 3.342751 4.328960 4.925986 6.055848 2.851574 4.625505 5.823032 5.496122 2.132396 3.141460 4.891361 6.332146 4.005292 5.950764 6.528961 5.872930 1.094829 6.355705 5.659743 5.167039 4.000705 7.260534 7.256711 4.200079 2.854643 3.414956 4.614738 7.076676 4.756751 6.089434 6.326129 6.749477 7.521013 6.821376 6.129458 6.891825 5.304164 6.072382 1.768374 0.000000 5.613048 3.108778 6.116556 2.864928 4.475927 3.760969 5.301765 2.856056 4.887096 4.937746 4.454593 2.140813 3.245581 3.576201 5.600030 4.228755 6.356040 5.791958 4.859072 1.094188 6.526683 5.585675 4.039511 2.529206 6.930787 6.734279 3.931851 2.503973 3.448668 3.069677 6.517812 4.994624 6.749370 6.752657 6.960061 6.820049 5.916449 5.668006 5.944600 4.540333 4.830483 1.759287 1.782470 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4433113 0.3917352 0.3710838</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-9.89055 -9.88943 -9.88940 -9.88916 -9.88913 -9.88768 -9.88766 -9.88015 -9.88013 -9.87900 -9.87898 -9.87866 -9.87864 -9.87633 -9.87632 -0.79018 -0.77411 -0.73737 -0.71188 -0.69626 -0.68572 -0.67783 -0.64822 -0.64354 -0.61733 -0.58996 -0.58491 -0.57687 -0.53271 -0.53018 -0.52694 -0.49019 -0.46529 -0.44096 -0.42645 -0.42009 -0.40369 -0.40020 -0.39742 -0.38792 -0.37976 -0.37708 -0.36741 -0.36563 -0.35973 -0.35545 -0.35039 -0.34527 -0.34367 -0.33906 -0.33884 -0.33766 -0.31739 -0.31470 -0.30986 -0.30872 -0.29704 -0.29281 -0.28365 -0.27962 -0.27190 -0.26662 -0.23802 -0.21379 -0.19109 -0.18127 -0.17754</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="176">-0.03716 -0.02514 -0.02381 -0.00363 0.06719 0.07273 0.08278 0.08760 0.09458 0.09463 0.10170 0.11631 0.12598 0.13175 0.13561 0.13635 0.14055 0.14616 0.14679 0.14892 0.15019 0.15917 0.15979 0.16215 0.16572 0.17739 0.18005 0.18038 0.18364 0.18921 0.19229 0.19595 0.20205 0.21059 0.21812 0.23338 0.23916 0.24068 0.24407 0.25699 0.25826 0.26367 0.26999 0.27043 0.27133 0.27992 0.29058 0.29258 0.29455 0.29996 0.31338 0.31515 0.33232 0.33979 0.34052 0.34525 0.35302 0.35526 0.35642 0.36063 0.38287 0.39468 0.39711 0.39720 0.40191 0.40613 0.41091 0.42004 0.42328 0.42444 0.42606 0.43049 0.43284 0.43577 0.43815 0.45015 0.46523 0.46954 0.47703 0.48537 0.49189 0.49917 0.50405 0.51125 0.51574 0.52415 0.54292 0.54753 0.55229 0.56536 0.59622 0.60778 0.61768 0.62259 0.64431 0.66219 0.66496 0.67534 0.69357 0.70760 0.71296 0.71706 0.72781 0.73641 0.75437 0.78337 0.79351 0.80670 0.83008 0.83629 0.84992 0.87604 0.90272 0.90999 0.93611 0.94328 0.94762 0.96599 0.97209 0.99163 0.99202 1.00660 1.03774 1.05776 1.06332 1.07380 1.07905 1.08719 1.09402 1.11828 1.12213 1.12588 1.12717 1.13947 1.14088 1.16530 1.16823 1.17081 1.18425 1.19989 1.21914 1.22038 1.23263 1.23510 1.24070 1.28450 1.29904 1.31491 1.33793 1.34928 1.36191 1.37669 1.46973 1.48492 1.49813 1.50876 22.31134 22.41764 22.54058 22.57804 22.62694 22.63807 22.64452 22.64788 22.65582 22.66671 22.67132 22.68237 22.69197 22.70975 22.71973 22.73451 22.76356 22.79088 22.84363 22.88934</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
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                     </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="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                     <array dataType="xsd:string"
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                     <matrix cols="1"
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                  </module>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">0.5556</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-112.7536 -129.2015 -111.5846</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0128 -0.0636 -0.0053</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.0929 -11.3549 6.2620 0.0128 -0.0636 -0.0053</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0140 5.4882 -0.0005 -0.0111 -2.5953 -0.0104 0.0056 -1.0058 0.0049 4.2635</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2260.3207 -1923.5757 -1663.4550 -0.0924 0.9067 0.0258 0.0030 -0.7316 0.0202 -677.9326 -655.4031 -565.8343 0.0039 2.0802 -0.0396</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="2.818506"
                                 y3="0.842837"
                                 z3="-0.087848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.815353"
                                 y3="-0.760187"
                                 z3="-0.165435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.816414"
                                 y3="-0.75597"
                                 z3="0.164972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.819846"
                                 y3="0.838465"
                                 z3="0.088319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.422163"
                                 y3="1.452223"
                                 z3="-0.013117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.421032"
                                 y3="-1.368963"
                                 z3="-0.053362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.423012"
                                 y3="-1.366772"
                                 z3="0.052607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.424439"
                                 y3="1.449996"
                                 z3="0.013999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.739175"
                                 y3="1.626467"
                                 z3="1.226076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.772824"
                                 y3="-1.542931"
                                 z3="1.204334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.775089"
                                 y3="-1.541113"
                                 z3="-1.205179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.741732"
                                 y3="1.626038"
                                 z3="-1.225085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.673929"
                                 y3="1.621038"
                                 z3="-1.205777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.6405"
                                 y3="-1.535932"
                                 z3="-1.225302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.642753"
                                 y3="-1.535516"
                                 z3="1.224462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.676476"
                                 y3="1.619254"
                                 z3="1.206766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.48421"
                                 y3="1.661096"
                                 z3="2.548757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.555568"
                                 y3="-1.577321"
                                 z3="2.505093">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a19"
                                 x3="1.557919"
                                 y3="-1.573479"
                                 z3="-2.505935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.486822"
                                 y3="1.660214"
                                 z3="-2.547744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.510022"
                                 y3="1.29049"
                                 z3="0.650509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.24687"
                                 y3="1.034648"
                                 z3="-1.089355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.52604"
                                 y3="-1.208294"
                                 z3="0.55421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.217075"
                                 y3="-0.951774"
                                 z3="-1.177958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.218483"
                                 y3="-0.947529"
                                 z3="1.177363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.527743"
                                 y3="-1.20259"
                                 z3="-0.554963">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.248553"
                                 y3="1.029017"
                                 z3="1.089922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.51202"
                                 y3="1.285497"
                                 z3="-0.6498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.207347"
                                 y3="1.619899"
                                 z3="-2.166336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.147251"
                                 y3="-1.532515"
                                 z3="-2.200076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.149496"
                                 y3="-1.531721"
                                 z3="2.199235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.209889"
                                 y3="1.616681"
                                 z3="2.167322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.289704"
                                 y3="2.419026"
                                 z3="2.544964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.80007"
                                 y3="1.900599"
                                 z3="3.381423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.957448"
                                 y3="0.685917"
                                 z3="2.778322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.892525"
                                 y3="-1.795716"
                                 z3="3.360297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.346833"
                                 y3="-2.349995"
                                 z3="2.485476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.053415"
                                 y3="-0.608832"
                                 z3="2.709289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.350383"
                                 y3="-2.344934"
                                 z3="-2.486792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.054278"
                                 y3="-0.604084"
                                 z3="-2.709459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.895252"
                                 y3="-1.792326"
                                 z3="-3.361312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.80316"
                                 y3="1.901791"
                                 z3="-3.380204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.293882"
                                 y3="2.416467"
                                 z3="-2.543372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.95803"
                                 y3="0.684234"
                                 z3="-2.778103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 24"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.21399999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H24/c1-13-9-18-7-8-20-12-15(3)19(11-16(20)4)6-5-17(13)10-14(18)2/h9-12H,5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,20,19,18,1,3,4,2,16,13,15,14,9,12,11,10,5,8,7,6/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44CCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7;s8;s5s12;s6s11;s7s10;s8s9;s9;s10;s11;s12;s1;s1;s2;s2;s3;s3;s4;s4;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 5.857992 0.000000 1.618675 5.641452 0.000000 5.641105 1.618673 5.857945 0.000000 1.525355 4.782729 2.617588 4.287380 0.000000 4.781938 1.525549 4.287117 2.617154 4.005555 0.000000 2.617155 4.287100 1.525540 4.781861 2.819761 2.846018 0.000000 4.287376 2.617584 4.782668 1.525337 2.846732 2.819765 4.005452 0.000000 2.581489 4.501898 3.334197 3.818647 1.425634 3.908460 3.286965 2.486262 0.000000 4.501030 2.580867 3.818666 3.332692 3.907826 1.425565 2.485801 3.286200 3.511652 0.000000 3.332746 3.818662 2.580846 4.501009 3.286301 2.485812 1.425561 3.907818 3.993225 2.863877 0.000000 3.818638 3.334192 4.501846 2.581445 2.486266 3.287007 3.908391 1.425626 2.863787 3.993170 3.511692 0.000000 2.540585 4.350590 3.481287 3.807042 1.418024 3.828450 3.327411 2.433158 2.432734 4.232308 3.163769 1.415801 0.000000 4.349375 2.540685 3.806765 3.480360 3.827929 1.417939 2.433054 3.326588 4.232437 2.433247 1.415742 3.163590 3.419732 0.000000 3.480319 3.806762 2.540672 4.349275 3.326509 2.433060 1.417929 3.827764 3.163453 1.415740 2.433248 4.232316 3.983825 2.765516 0.000000 3.807065 3.481302 4.350552 2.540588 2.433167 3.327420 3.828353 1.418023 1.415802 3.163653 4.232308 2.432736 2.764771 3.983898 3.419539 0.000000 3.066199 5.631668 3.646835 5.025472 2.571123 4.938897 3.924601 3.863910 1.518473 4.143364 4.984879 4.381544 3.841182 5.383205 3.560917 2.543866 0.000000 5.631432 3.063737 5.026431 3.643518 4.938259 2.570449 3.864060 3.922676 4.143186 1.518501 4.381711 4.983780 5.382445 3.841212 2.544480 3.560414 4.441790 0.000000 3.643461 5.026419 3.063637 5.631381 3.922683 3.864077 2.570421 4.938211 4.983764 4.381711 1.518499 4.143172 3.560448 2.544500 3.841202 5.382399 6.001484 5.899510 0.000000 5.025439 3.646743 5.631573 3.066113 3.863909 3.924561 4.938786 2.571111 4.381543 4.984779 4.143334 1.518471 2.543866 3.560963 5.383058 3.841182 5.899267 6.001460 4.441730 0.000000 1.106236 6.699358 2.214687 6.370840 2.196750 5.646540 3.431346 4.977900 2.849868 5.165052 4.352173 4.659168 3.405654 5.360425 4.066566 4.236068 2.800822 6.109339 4.687873 5.944238 0.000000 1.106031 6.389492 2.228215 6.183077 2.159216 5.351629 3.224493 4.817783 3.464102 5.297439 3.571787 4.034489 2.641483 4.662404 4.329078 4.583294 4.090876 6.542618 3.414905 4.992601 1.778154 0.000000 6.698704 1.106239 6.370465 2.214721 5.646674 2.196820 4.976931 3.431480 5.165204 2.848656 4.658962 4.353355 5.361195 3.405928 4.234991 4.067047 6.108537 2.797301 5.945123 4.691360 7.467219 7.321503 0.000000 6.390399 1.106024 6.184237 2.228498 5.353372 2.159753 4.818394 3.225338 5.298926 3.463978 4.035521 3.574166 4.664767 2.642389 4.583737 4.330327 6.543514 4.088616 4.995058 3.419440 7.322900 6.762862 1.778108 0.000000 2.228487 6.184285 1.106024 6.390400 3.225340 4.818442 2.159758 5.353342 3.574185 4.035563 3.463960 5.298896 4.330317 4.583751 2.642410 4.664756 3.419554 4.995104 4.088516 6.543443 2.317607 3.011286 6.778268 6.853026 0.000000 2.214721 6.370425 1.106239 6.698627 3.431486 4.976912 2.196813 5.646595 4.353364 4.658952 2.848593 5.165134 4.067025 4.234941 3.405930 5.361152 4.691461 5.945117 2.797151 6.108411 2.769283 2.317262 7.140459 6.778171 1.778103 0.000000 6.183123 2.228192 6.389487 1.106034 4.817820 3.224476 5.351575 2.159219 4.034534 3.571728 5.297429 3.464080 4.583295 4.329107 4.662316 2.641517 4.992672 3.414954 6.542580 4.090809 6.777890 6.851263 2.317229 3.011280 6.762909 7.321469 0.000000 6.370815 2.214673 6.699292 1.106237 4.977884 3.431345 5.646454 2.196744 4.659166 4.352127 5.165023 2.849810 4.236020 4.066606 5.360327 3.405663 5.944254 4.687940 6.109277 2.800719 7.141421 6.777811 2.769265 2.317612 7.322882 7.467117 1.778154 0.000000 2.742220 5.084342 3.697140 4.681067 2.170395 4.506255 3.726986 3.421846 3.424571 5.028518 3.332066 2.164463 1.098731 3.776156 4.666146 3.863497 4.723394 6.299061 3.230463 2.721332 3.653140 2.379508 6.148577 5.212092 4.670833 3.993395 5.550442 4.968313 0.000000 5.082424 2.742047 4.680503 3.695386 4.504813 2.170273 3.421740 3.724827 5.027553 3.424954 2.164552 3.330392 3.774947 1.098632 3.864140 4.664960 6.298821 4.723066 2.722714 3.229505 6.146981 5.208870 3.653745 2.380369 5.550579 4.966972 4.669156 3.992077 3.934842 0.000000 3.695250 4.680486 2.742012 5.082266 3.724617 3.421739 2.170260 4.504557 3.330098 2.164548 3.424952 5.027340 4.664779 3.864137 1.098629 3.774628 3.229285 2.722682 4.723047 6.298605 3.991931 4.669053 4.967026 5.550559 2.380380 3.653764 5.208723 6.146824 5.384632 4.962759 0.000000 4.681088 3.697131 5.084289 2.742232 3.421850 3.726941 4.506127 2.170395 2.164461 3.331895 5.028475 3.424571 3.863494 4.666162 3.775925 1.098728 2.721329 3.230361 6.298985 4.723392 4.968368 5.550442 3.993391 4.670831 5.212070 6.148519 2.379557 3.653173 4.962221 5.384750 3.934482 0.000000 3.113792 6.596609 4.002797 5.885641 2.868991 5.905058 4.614679 4.597788 2.184434 5.183962 5.660417 4.902213 4.161198 6.200217 4.482696 3.350915 1.106025 5.546033 6.479751 6.385422 2.520264 4.005115 7.137466 7.452989 3.750554 4.925281 5.892500 6.719479 4.899637 7.067017 4.126500 3.610196 0.000000 4.150757 5.721125 4.633418 5.007640 3.480078 5.236514 4.705825 4.060915 2.173564 4.367106 5.734363 4.865435 4.597442 5.925108 4.060063 2.643573 1.103967 4.291026 6.877830 6.359456 3.895378 5.169581 6.031051 6.712782 4.338023 5.706586 4.733073 5.934916 5.569767 6.836042 3.646984 2.365287 1.785340 0.000000 2.996828 5.791075 3.105875 5.484699 2.943788 4.863650 3.453792 4.434237 2.185930 3.859998 4.714437 4.919011 4.288930 5.264499 3.012917 3.206004 1.107984 4.187861 5.760891 6.417104 2.702515 4.091840 6.213159 6.716388 2.611787 4.140420 5.483690 6.482792 5.087693 6.272563 2.430236 3.357330 1.780033 1.782893 0.000000 5.711691 4.147333 5.004738 4.621614 5.223677 3.480590 4.060359 4.692045 4.350710 2.174030 4.867168 5.723361 5.914137 4.599861 2.643213 4.043067 4.272822 1.103945 6.361348 6.870341 6.020800 6.704100 3.892890 5.168320 4.731280 5.934630 4.322567 5.695305 6.827852 5.572424 2.363812 3.628823 5.343724 4.065472 3.823550 0.000000 6.595218 3.126392 5.880882 4.017012 5.908059 2.874931 4.593181 4.625898 5.188620 2.184074 4.901186 5.670401 6.206404 4.164630 3.345319 4.492229 5.547048 1.106124 6.384689 6.492665 7.136034 7.451492 2.534522 4.016602 5.886494 6.713528 3.765421 4.940082 7.073303 4.905270 3.602197 4.138645 6.651659 5.364072 5.275353 1.785371 0.000000 5.802320 2.977834 5.496401 3.090561 4.872276 2.934271 4.440493 3.449488 3.872343 2.185713 4.918601 4.711099 5.266732 4.282154 3.214463 3.019586 4.206320 1.107934 6.416450 5.753780 6.228790 6.724860 2.678124 4.072149 5.500402 6.492858 2.594851 4.123043 6.274673 5.077026 3.372020 2.440937 5.296942 3.858935 4.215229 1.783303 1.779841 0.000000 4.016959 5.880896 3.126314 6.595187 4.625912 4.593220 2.874954 5.908022 5.670397 4.901228 2.184081 5.188612 4.492264 3.345328 4.164680 6.206370 6.492710 6.384716 1.106123 5.546987 4.940013 3.765381 6.713567 5.886469 4.016512 2.534381 7.451478 7.135988 4.138735 3.602176 4.905333 7.073239 6.929470 7.407022 6.087847 6.708691 6.840125 7.028992 0.000000 3.090383 5.496338 2.977629 5.802206 3.449381 4.440458 2.934144 4.872160 4.710975 4.918508 2.185682 3.872270 3.019535 3.214482 4.282021 5.266599 5.753681 6.416365 1.107935 4.206256 4.122861 2.594697 6.492808 5.500322 4.071942 2.677903 6.724756 6.228674 2.440978 3.372127 5.076851 6.274518 6.066595 6.704127 5.638193 6.851684 7.028893 6.799705 1.779837 0.000000 4.621532 5.004751 4.147237 5.711652 4.692030 4.060411 3.480585 5.223633 5.723341 4.867217 2.174042 4.350677 4.043065 2.643258 4.599895 5.914097 6.870364 6.361404 1.103944 4.272728 5.695216 4.322462 5.934664 4.731257 5.168235 3.892736 6.704073 6.020742 3.628864 2.363850 5.572453 6.827792 7.386750 7.688383 6.705599 6.955299 6.708729 6.851824 1.785376 1.783304 0.000000 5.007739 4.633551 5.721301 4.150703 4.060967 4.706111 5.236749 3.480047 4.865431 5.734546 4.367515 2.173558 2.643624 4.060542 5.925259 4.597409 6.359447 6.878013 4.291450 1.103968 5.934970 4.733145 5.706691 4.338169 6.712947 6.031243 5.169499 3.895234 2.365391 3.647679 6.836082 5.569719 6.703801 6.949097 6.857605 7.688556 7.407214 6.704349 5.364484 3.859308 4.065890 0.000000 5.885781 4.002206 6.596561 3.113282 4.597929 4.614271 5.904855 2.868823 4.902273 5.660013 5.183800 2.184452 3.351085 4.482459 6.199884 4.161140 6.385479 6.479387 5.545940 1.106022 6.719673 5.892667 4.924644 3.749892 7.452953 7.137413 4.004653 2.519637 3.610441 4.126388 7.066638 4.899525 6.848389 6.703869 7.027734 7.386447 6.929017 6.066358 6.651567 5.296962 5.343552 1.785339 0.000000 5.484334 3.106025 5.790613 2.997147 4.434035 3.453723 4.863229 2.943968 4.918960 4.714317 3.859560 2.185919 3.205779 3.012675 5.264208 4.289035 6.417064 5.760970 4.187272 1.107989 6.482478 5.483215 4.140607 2.611931 6.716000 6.212581 4.092181 2.702975 3.356984 2.430114 6.272246 5.087869 7.027644 6.857582 6.797414 6.705625 6.087937 5.638492 5.274765 4.214628 3.822918 1.782890 1.780036 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4484436 0.3810083 0.3735389</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= 242 242 242 242 242 MxSgAt= 44 MxSgA2= 44.</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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= 71368 LenC2= 13459 LenP2D= 44532.</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= 248 RedAO= T EigKep= 3.93D-04 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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= 241 241 241 241 242 MxSgAt= 44 MxSgA2= 44.</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">-774.974117074107</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.117712959012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143595884905</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.396911718251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.279198759239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.398358516007</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001446797756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.400977307616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002618791609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.401060396928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083089312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.401071456294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011059366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.401796764261</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000725307966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.401799251362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002487101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.401797976651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001274711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.401799786580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001809929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.401799836978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000050398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.401799840502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.401799840609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.401799840712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.401799840722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-775.401799841</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.723667322610e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.110378553673e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.907255750633e+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">IVT=      206126 IEndB=      206126 NGot=   402653184 MDV=   402525451</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402525451 LenY=   402463506</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">Fock matrices will be formed incrementally for  20 cycles.</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">-8.01753886e-05 2.18601814e-01 6.39012473e-05</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="44">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="44">6 6 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004749351 0.012003116 -0.006874772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001171203 -0.009428028 -0.009242515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001243501 -0.009457343 0.009100194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004710884 0.011982698 0.006975225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017049700 -0.017589824 -0.010810518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015056106 0.009724965 -0.010276832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014950363 0.009728509 0.010438503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017163619 -0.017678793 0.010681721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009440494 0.021883313 0.013408485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000813917 -0.004763983 0.013068966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000835003 -0.004774342 -0.012923195</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009406140 0.021969739 -0.013451868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004102547 -0.004835066 0.009622233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005643310 0.001643679 0.005482176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005674367 0.001693704 -0.005552614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004049761 -0.004803881 -0.009566432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008136162 -0.010679457 0.008265706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003505973 -0.007856943 0.005762880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003481265 -0.007821640 -0.005965457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008033741 -0.010689960 -0.008207066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007021759 -0.000948328 0.005972314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000827010 0.000606409 -0.006250625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006846776 0.000672969 0.006549628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000526577 -0.000518983 -0.006572455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000523677 -0.000525583 0.006611652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006818032 0.000719364 -0.006514194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000827497 0.000603112 0.006229077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007043487 -0.000940218 -0.006005276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002819158 0.000515470 -0.005617420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002543973 -0.000917566 -0.005525218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002534925 -0.000926518 0.005490307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002814659 0.000512467 0.005620158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005506092 0.004902775 0.000626017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004030920 0.000656714 0.003508015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009500267 -0.002292942 0.004318548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003630532 -0.000575725 0.004892604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007717341 -0.000118643 0.000219429</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004223256 0.007889900 0.004148997</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007772339 -0.000146568 -0.000198372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004210910 0.007908229 -0.004162178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003587598 -0.000552403 -0.004855033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004013465 0.000653526 -0.003479136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005514441 0.004901495 -0.000609414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009498859 -0.002329418 -0.004332247</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.021969739</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007547587</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-775.425915857550</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.425930494872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014637322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.425930465083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000029789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.425930514071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.425930514911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.425930515001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.425930515008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.425930515051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</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">-775.425930515</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.711755843380e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.090609748681e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.898063579067e+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">IVT=      206126 IEndB=      206126 NGot=   402653184 MDV=   402525451</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402525451 LenY=   402463506</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">Fock matrices will be formed incrementally for  20 cycles.</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="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                     <array dataType="xsd:string" dictRef="x:label" size="248">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="248">-9.898255 -9.898252 -9.898212 -9.898210 -9.897465 -9.897464 -9.897451 -9.897440 -9.894790 -9.894770 -9.894750 -9.894726 -9.884707 -9.884688 -9.884684 -9.884665 -9.884161 -9.884159 -9.884144 -9.884141 -0.781533 -0.763320 -0.731733 -0.704169 -0.688430 -0.680611 -0.673097 -0.643660 -0.638788 -0.613478 -0.588432 -0.583810 -0.576442 -0.526683 -0.525473 -0.524626 -0.490899 -0.465854 -0.438047 -0.423193 -0.415356 -0.398470 -0.397367 -0.389929 -0.383578 -0.382805 -0.372785 -0.361234 -0.358633 -0.357392 -0.352322 -0.350006 -0.344003 -0.340738 -0.340241 -0.337299 -0.332842 -0.319383 -0.316926 -0.312884 -0.311614 -0.288427 -0.287467 -0.285080 -0.279958 -0.275612 -0.269443 -0.248767 -0.213070 -0.191694 -0.179628 -0.179096 -0.033864 -0.031615 -0.027128 -0.005461 0.067391 0.068607 0.083094 0.083464 0.086949 0.089098 0.097096 0.114914 0.119581 0.122517 0.124285 0.134367 0.134932 0.138450 0.143323 0.145033 0.147839 0.152422 0.154558 0.160525 0.161916 0.167524 0.178577 0.182427 0.182995 0.183636 0.188646 0.191932 0.205731 0.207200 0.221871 0.226654 0.230215 0.240267 0.240697 0.254772 0.254832 0.260224 0.261241 0.262501 0.264047 0.280638 0.285068 0.288665 0.290394 0.293400 0.308434 0.321251 0.324281 0.328269 0.330979 0.338378 0.349054 0.354699 0.363149 0.371504 0.374432 0.383827 0.384345 0.387849 0.394670 0.399034 0.404179 0.405125 0.411246 0.412226 0.412943 0.417543 0.422246 0.423513 0.433785 0.436023 0.449684 0.451739 0.463979 0.470632 0.481357 0.488803 0.497186 0.505817 0.513711 0.518420 0.519149 0.542006 0.552831 0.556678 0.597836 0.599424 0.601860 0.622878 0.635443 0.638850 0.643066 0.656819 0.706077 0.713345 0.732207 0.750032 0.751800 0.754649 0.764665 0.806808 0.810032 0.821946 0.830837 0.832405 0.858078 0.889601 0.901701 0.912406 0.928428 0.936412 0.953786 0.955708 0.963168 0.968749 0.978529 0.989971 1.027189 1.052621 1.061184 1.064702 1.069065 1.079642 1.108693 1.111552 1.113212 1.121033 1.139165 1.144527 1.145623 1.153795 1.158804 1.166963 1.169815 1.194100 1.202584 1.220549 1.221393 1.223499 1.241841 1.274026 1.306796 1.324852 1.327486 1.345158 1.353601 1.384837 1.483526 1.486563 1.498980 1.514314 22.295356 22.422823 22.549316 22.575264 22.627873 22.633851 22.638406 22.638788 22.639283 22.643060 22.664481 22.667599 22.676943 22.690774 22.707525 22.714191 22.753095 22.780262 22.823255 22.875756</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.711755843380D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT9475.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-14T15:39:45.000+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="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">C C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.605115 -0.583092 -0.583140 -0.605049 0.383168 0.389622 0.389425 0.383116 0.369267 0.315702 0.315913 0.369390 -0.664253 -0.613705 -0.613762 -0.664192 -0.872382 -0.855551 -0.855607 -0.872371 0.219544 0.221606 0.214159 0.214152 0.214222 0.214114 0.221546 0.219599 0.245135 0.242676 0.242631 0.245156 0.242483 0.232357 0.220718 0.230068 0.222861 0.230540 0.222921 0.230545 0.230019 0.232355 0.242475 0.220736</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">44  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="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="248">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S</array>
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                                dataType="xsd:double"
                                dictRef="g:totaloccup"
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                  </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="44">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="44">C C 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="44">-0.603175 -0.603868 -0.603874 -0.603169 0.422884 0.422993 0.423045 0.422920 0.330965 0.332308 0.332297 0.330923 -0.629437 -0.631000 -0.630977 -0.629469 -0.861934 -0.862717 -0.862723 -0.861923 0.214452 0.217478 0.214765 0.217907 0.217898 0.214764 0.217477 0.214447 0.226631 0.226728 0.226723 0.226633 0.228839 0.229186 0.224251 0.229121 0.229376 0.224243 0.229376 0.224250 0.229120 0.229185 0.228823 0.224260</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.59904749e-05 -7.20832938e-04 -8.02825493e-06</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">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0000 -0.0018 0.0000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.0018</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">6.9147 -13.9263 7.0117 0.0163 -0.0087 -0.0059</array>
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                  </list>
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            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-775.4259305</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.271E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.002E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">5.1408956,-10.353894,5.2129984,0.0120987,-0.0064508,-0.0043769</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H24)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.000016 -0.0007208 -0.000008</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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                        <array dataType="xsd:double" id="a1.0" size="3">-0.000000372 0.000038688 0.000004202</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000010603 -0.000043264 0.000005976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000011547 -0.000044489 -0.000006102</array>
                     </property>
                     <property dictRef="cc:force">
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000002248 -0.000011961 -0.000016707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000014189 0.000019842 -0.000008275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000014125 0.000019415 0.000008535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000002591 -0.000010377 0.000017733</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>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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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>
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                     </property>
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                     </property>
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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>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                     </property>
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                  <atom elementType="H"
                        id="a27"
                        x3="-3.24855338"
                        y3="1.02901738"
                        z3="1.08992249"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.51201986"
                        y3="1.28549662"
                        z3="-0.64979993"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.20734711"
                        y3="1.61989917"
                        z3="-2.16633612"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.1472506"
                        y3="-1.53251516"
                        z3="-2.20007621"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.14949599"
                        y3="-1.5317214"
                        z3="2.19923461"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.20988853"
                        y3="1.61668116"
                        z3="2.16732235"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.2897036"
                        y3="2.41902561"
                        z3="2.54496357"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.80006987"
                        y3="1.90059889"
                        z3="3.38142331"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.95744771"
                        y3="0.68591692"
                        z3="2.77832217"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.8925248"
                        y3="-1.79571555"
                        z3="3.36029703"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.34683299"
                        y3="-2.34999465"
                        z3="2.4854762"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.05341452"
                        y3="-0.60883171"
                        z3="2.70928874"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.35038257"
                        y3="-2.34493435"
                        z3="-2.48679178"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.05427781"
                        y3="-0.60408382"
                        z3="-2.70945931"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.89525206"
                        y3="-1.79232616"
                        z3="-3.36131226"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.8031596"
                        y3="1.90179112"
                        z3="-3.38020435"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.29388237"
                        y3="2.41646729"
                        z3="-2.54337201"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.95803041"
                        y3="0.68423409"
                        z3="-2.77810323"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.21399999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H24/c1-13-9-18-7-8-20-12-15(3)19(11-16(20)4)6-5-17(13)10-14(18)2/h9-12H,5-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,20,19,18,1,3,4,2,16,13,15,14,9,12,11,10,5,8,7,6/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44CCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7;s8;s5s12;s6s11;s7s10;s8s9;s9;s10;s11;s12;s1;s1;s2;s2;s3;s3;s4;s4;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000141984</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">126</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H24)]</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="2.81851"
                        y3="0.84284"
                        z3="-0.08785"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.81535"
                        y3="-0.76019"
                        z3="-0.16544"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.81641"
                        y3="-0.75597"
                        z3="0.16497"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.81985"
                        y3="0.83847"
                        z3="0.08832"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.42216"
                        y3="1.45222"
                        z3="-0.01312"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.42103"
                        y3="-1.36896"
                        z3="-0.05336"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.42301"
                        y3="-1.36677"
                        z3="0.05261"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.42444"
                        y3="1.4500"
                        z3="0.0140"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.73918"
                        y3="1.62647"
                        z3="1.22608"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.77282"
                        y3="-1.54293"
                        z3="1.20433"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.77509"
                        y3="-1.54111"
                        z3="-1.20518"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.74173"
                        y3="1.62604"
                        z3="-1.22508"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.67393"
                        y3="1.62104"
                        z3="-1.20578"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.6405"
                        y3="-1.53593"
                        z3="-1.2253"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.64275"
                        y3="-1.53552"
                        z3="1.22446"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.67648"
                        y3="1.61925"
                        z3="1.20677"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.48421"
                        y3="1.6611"
                        z3="2.54876"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.55557"
                        y3="-1.57732"
                        z3="2.50509"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.55792"
                        y3="-1.57348"
                        z3="-2.50594"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.48682"
                        y3="1.66021"
                        z3="-2.54774"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.51002"
                        y3="1.29049"
                        z3="0.65051"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.24687"
                        y3="1.03465"
                        z3="-1.08936"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.52604"
                        y3="-1.20829"
                        z3="0.55421"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.21707"
                        y3="-0.95177"
                        z3="-1.17796"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.21848"
                        y3="-0.94753"
                        z3="1.17736"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.52774"
                        y3="-1.20259"
                        z3="-0.55496"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.24855"
                        y3="1.02902"
                        z3="1.08992"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.51202"
                        y3="1.2855"
                        z3="-0.6498"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.20735"
                        y3="1.6199"
                        z3="-2.16634"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.14725"
                        y3="-1.53252"
                        z3="-2.20008"/>
                  <atom elementType="H"
                        id="a31"
                        x3="1.1495"
                        y3="-1.53172"
                        z3="2.19924"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-1.20989"
                        y3="1.61668"
                        z3="2.16732"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.2897"
                        y3="2.41903"
                        z3="2.54496"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.80007"
                        y3="1.9006"
                        z3="3.38142"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.95745"
                        y3="0.68592"
                        z3="2.77832"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.89253"
                        y3="-1.79572"
                        z3="3.3603"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.34683"
                        y3="-2.3500"
                        z3="2.48548"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-2.05342"
                        y3="-0.60883"
                        z3="2.70929"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.35038"
                        y3="-2.34493"
                        z3="-2.48679"/>
                  <atom elementType="H"
                        id="a40"
                        x3="2.05428"
                        y3="-0.60408"
                        z3="-2.70946"/>
                  <atom elementType="H"
                        id="a41"
                        x3="0.89525"
                        y3="-1.79233"
                        z3="-3.36131"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-0.80316"
                        y3="1.90179"
                        z3="-3.3802"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.29388"
                        y3="2.41647"
                        z3="-2.54337"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-1.95803"
                        y3="0.68423"
                        z3="-2.7781"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
               </bondArray>
               <formula concise="C 20 H 24"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.21399999999988</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/C20H24/c1-13-9-18-7-8-20-12-15(3)19(11-16(20)4)6-5-17(13)10-14(18)2/h9-12H,5-8H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,20,19,18,1,3,4,2,16,13,15,14,9,12,11,10,5,8,7,6/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44CCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7;s8;s5s12;s6s11;s7s10;s8s9;s9;s10;s11;s12;s1;s1;s2;s2;s3;s3;s4;s4;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22922.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=000141984-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000141984</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">12 12 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="44">0 0 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="44">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000116 0.000026 0.037055 0.008186</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">-2.479070e-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">1645.9446024548</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">576</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</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">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">44</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">44</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="2.818506"
                                 y3="0.842837"
                                 z3="-0.087848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.815353"
                                 y3="-0.760187"
                                 z3="-0.165435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.816414"
                                 y3="-0.75597"
                                 z3="0.164972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.819846"
                                 y3="0.838465"
                                 z3="0.088319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.422163"
                                 y3="1.452223"
                                 z3="-0.013117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.421032"
                                 y3="-1.368963"
                                 z3="-0.053362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.423012"
                                 y3="-1.366772"
                                 z3="0.052607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.424439"
                                 y3="1.449996"
                                 z3="0.013999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.739175"
                                 y3="1.626467"
                                 z3="1.226076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.772824"
                                 y3="-1.542931"
                                 z3="1.204334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.775089"
                                 y3="-1.541113"
                                 z3="-1.205179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.741732"
                                 y3="1.626038"
                                 z3="-1.225085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.673929"
                                 y3="1.621038"
                                 z3="-1.205777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.6405"
                                 y3="-1.535932"
                                 z3="-1.225302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.642753"
                                 y3="-1.535516"
                                 z3="1.224462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.676476"
                                 y3="1.619254"
                                 z3="1.206766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.48421"
                                 y3="1.661096"
                                 z3="2.548757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.555568"
                                 y3="-1.577321"
                                 z3="2.505093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.557919"
                                 y3="-1.573479"
                                 z3="-2.505935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.486822"
                                 y3="1.660214"
                                 z3="-2.547744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.510022"
                                 y3="1.29049"
                                 z3="0.650509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.24687"
                                 y3="1.034648"
                                 z3="-1.089355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.52604"
                                 y3="-1.208294"
                                 z3="0.55421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.217075"
                                 y3="-0.951774"
                                 z3="-1.177958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.218483"
                                 y3="-0.947529"
                                 z3="1.177363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.527743"
                                 y3="-1.20259"
                                 z3="-0.554963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.248553"
                                 y3="1.029017"
                                 z3="1.089922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.51202"
                                 y3="1.285497"
                                 z3="-0.6498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.207347"
                                 y3="1.619899"
                                 z3="-2.166336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.147251"
                                 y3="-1.532515"
                                 z3="-2.200076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.149496"
                                 y3="-1.531721"
                                 z3="2.199235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-1.209889"
                                 y3="1.616681"
                                 z3="2.167322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.289704"
                                 y3="2.419026"
                                 z3="2.544964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.80007"
                                 y3="1.900599"
                                 z3="3.381423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.957448"
                                 y3="0.685917"
                                 z3="2.778322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.892525"
                                 y3="-1.795716"
                                 z3="3.360297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.346833"
                                 y3="-2.349995"
                                 z3="2.485476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.053415"
                                 y3="-0.608832"
                                 z3="2.709289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.350383"
                                 y3="-2.344934"
                                 z3="-2.486792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.054278"
                                 y3="-0.604084"
                                 z3="-2.709459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="0.895252"
                                 y3="-1.792326"
                                 z3="-3.361312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-0.80316"
                                 y3="1.901791"
                                 z3="-3.380204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.293882"
                                 y3="2.416467"
                                 z3="-2.543372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-1.95803"
                                 y3="0.684234"
                                 z3="-2.778103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 24"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.21399999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H24/c1-13-9-18-7-8-20-12-15(3)19(11-16(20)4)6-5-17(13)10-14(18)2/h9-12H,5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,20,19,18,1,3,4,2,16,13,15,14,9,12,11,10,5,8,7,6/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44CCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7;s8;s5s12;s6s11;s7s10;s8s9;s9;s10;s11;s12;s1;s1;s2;s2;s3;s3;s4;s4;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="990">0.000000 5.857992 0.000000 1.618674 5.641452 0.000000 5.641105 1.618672 5.857945 0.000000 1.525356 4.782729 2.617588 4.287380 0.000000 4.781938 1.525549 4.287118 2.617154 4.005555 0.000000 2.617156 4.287100 1.525541 4.781860 2.819761 2.846018 0.000000 4.287376 2.617584 4.782668 1.525337 2.846732 2.819766 4.005453 0.000000 2.581490 4.501898 3.334197 3.818647 1.425634 3.908460 3.286966 2.486262 0.000000 4.501030 2.580868 3.818666 3.332692 3.907826 1.425566 2.485800 3.286200 3.511652 0.000000 3.332746 3.818663 2.580847 4.501009 3.286301 2.485813 1.425561 3.907819 3.993226 2.863877 0.000000 3.818639 3.334191 4.501847 2.581445 2.486266 3.287007 3.908392 1.425626 2.863787 3.993170 3.511693 0.000000 2.540585 4.350590 3.481287 3.807042 1.418023 3.828450 3.327411 2.433158 2.432734 4.232308 3.163769 1.415801 0.000000 4.349375 2.540686 3.806765 3.480361 3.827929 1.417939 2.433053 3.326589 4.232437 2.433247 1.415741 3.163590 3.419732 0.000000 3.480319 3.806763 2.540672 4.349276 3.326510 2.433060 1.417929 3.827765 3.163453 1.415740 2.433249 4.232316 3.983826 2.765517 0.000000 3.807066 3.481303 4.350552 2.540589 2.433167 3.327420 3.828353 1.418023 1.415801 3.163653 4.232309 2.432736 2.764771 3.983899 3.419540 0.000000 3.066200 5.631669 3.646835 5.025473 2.571124 4.938898 3.924601 3.863910 1.518473 4.143364 4.984880 4.381544 3.841183 5.383206 3.560918 2.543866 0.000000 5.631432 3.063737 5.026431 3.643517 4.938259 2.570448 3.864060 3.922677 4.143186 1.518501 4.381711 4.983780 5.382445 3.841212 2.544480 3.560414 4.441790 0.000000 3.643461 5.026419 3.063638 5.631381 3.922683 3.864077 2.570421 4.938211 4.983764 4.381711 1.518498 4.143173 3.560448 2.544499 3.841202 5.382399 6.001485 5.899510 0.000000 5.025440 3.646743 5.631573 3.066114 3.863908 3.924562 4.938786 2.571111 4.381543 4.984779 4.143334 1.518471 2.543866 3.560964 5.383058 3.841183 5.899267 6.001460 4.441730 0.000000 1.106236 6.699359 2.214687 6.370841 2.196750 5.646540 3.431347 4.977900 2.849869 5.165052 4.352173 4.659169 3.405655 5.360425 4.066567 4.236068 2.800823 6.109339 4.687874 5.944238 0.000000 1.106030 6.389492 2.228215 6.183077 2.159216 5.351629 3.224493 4.817783 3.464102 5.297439 3.571787 4.034490 2.641483 4.662404 4.329078 4.583294 4.090876 6.542618 3.414906 4.992602 1.778154 0.000000 6.698704 1.106239 6.370465 2.214720 5.646674 2.196820 4.976930 3.431481 5.165204 2.848656 4.658962 4.353355 5.361195 3.405929 4.234991 4.067047 6.108537 2.797300 5.945123 4.691361 7.467219 7.321503 0.000000 6.390400 1.106024 6.184237 2.228498 5.353371 2.159753 4.818394 3.225338 5.298926 3.463978 4.035522 3.574165 4.664767 2.642389 4.583737 4.330328 6.543514 4.088616 4.995058 3.419440 7.322901 6.762862 1.778108 0.000000 2.228486 6.184285 1.106024 6.390400 3.225340 4.818443 2.159759 5.353342 3.574185 4.035562 3.463961 5.298897 4.330317 4.583750 2.642410 4.664756 3.419554 4.995104 4.088517 6.543443 2.317606 3.011286 6.778267 6.853026 0.000000 2.214720 6.370425 1.106239 6.698627 3.431486 4.976912 2.196814 5.646595 4.353364 4.658952 2.848593 5.165135 4.067025 4.234940 3.405930 5.361152 4.691461 5.945117 2.797152 6.108411 2.769282 2.317261 7.140459 6.778171 1.778103 0.000000 6.183123 2.228191 6.389486 1.106033 4.817820 3.224475 5.351574 2.159219 4.034533 3.571728 5.297429 3.464079 4.583294 4.329107 4.662316 2.641517 4.992672 3.414953 6.542579 4.090809 6.777890 6.851263 2.317228 3.011279 6.762909 7.321469 0.000000 6.370816 2.214673 6.699292 1.106238 4.977884 3.431345 5.646454 2.196744 4.659166 4.352127 5.165024 2.849810 4.236020 4.066607 5.360328 3.405663 5.944254 4.687940 6.109277 2.800720 7.141422 6.777811 2.769265 2.317612 7.322882 7.467117 1.778153 0.000000 2.742220 5.084342 3.697140 4.681067 2.170395 4.506255 3.726986 3.421845 3.424571 5.028517 3.332066 2.164463 1.098731 3.776156 4.666146 3.863497 4.723394 6.299061 3.230463 2.721331 3.653141 2.379509 6.148577 5.212092 4.670833 3.993395 5.550442 4.968313 0.000000 5.082424 2.742046 4.680504 3.695385 4.504813 2.170273 3.421740 3.724827 5.027553 3.424954 2.164552 3.330392 3.774947 1.098632 3.864141 4.664960 6.298822 4.723065 2.722714 3.229505 6.146982 5.208870 3.653744 2.380369 5.550580 4.966973 4.669154 3.992077 3.934842 0.000000 3.695249 4.680487 2.742012 5.082266 3.724617 3.421739 2.170261 4.504557 3.330098 2.164548 3.424953 5.027341 4.664779 3.864137 1.098629 3.774627 3.229285 2.722682 4.723048 6.298606 3.991931 4.669053 4.967026 5.550560 2.380380 3.653764 5.208722 6.146824 5.384632 4.962760 0.000000 4.681089 3.697130 5.084289 2.742232 3.421850 3.726941 4.506127 2.170395 2.164461 3.331894 5.028475 3.424571 3.863494 4.666162 3.775925 1.098728 2.721330 3.230361 6.298985 4.723392 4.968368 5.550442 3.993391 4.670830 5.212070 6.148519 2.379557 3.653172 4.962220 5.384749 3.934482 0.000000 3.113792 6.596610 4.002797 5.885642 2.868992 5.905059 4.614679 4.597789 2.184435 5.183963 5.660418 4.902214 4.161198 6.200217 4.482697 3.350915 1.106026 5.546034 6.479752 6.385422 2.520264 4.005115 7.137467 7.452990 3.750554 4.925281 5.892501 6.719480 4.899638 7.067018 4.126500 3.610197 0.000000 4.150757 5.721125 4.633418 5.007640 3.480078 5.236514 4.705825 4.060915 2.173563 4.367106 5.734363 4.865435 4.597442 5.925108 4.060064 2.643573 1.103966 4.291027 6.877829 6.359456 3.895377 5.169580 6.031051 6.712782 4.338022 5.706585 4.733073 5.934916 5.569766 6.836041 3.646983 2.365288 1.785340 0.000000 2.996828 5.791075 3.105875 5.484699 2.943788 4.863650 3.453792 4.434237 2.185930 3.859998 4.714437 4.919011 4.288930 5.264499 3.012917 3.206004 1.107984 4.187861 5.760891 6.417104 2.702514 4.091839 6.213159 6.716388 2.611786 4.140420 5.483690 6.482792 5.087693 6.272563 2.430236 3.357330 1.780033 1.782893 0.000000 5.711691 4.147333 5.004738 4.621614 5.223678 3.480590 4.060359 4.692045 4.350710 2.174030 4.867169 5.723362 5.914137 4.599861 2.643213 4.043067 4.272823 1.103946 6.361348 6.870341 6.020800 6.704100 3.892890 5.168320 4.731280 5.934630 4.322567 5.695306 6.827852 5.572424 2.363812 3.628824 5.343725 4.065473 3.823551 0.000000 6.595218 3.126392 5.880882 4.017011 5.908059 2.874931 4.593181 4.625899 5.188621 2.184075 4.901186 5.670401 6.206404 4.164630 3.345319 4.492230 5.547048 1.106124 6.384689 6.492665 7.136034 7.451492 2.534521 4.016602 5.886494 6.713527 3.765421 4.940083 7.073303 4.905269 3.602197 4.138645 6.651660 5.364072 5.275354 1.785371 0.000000 5.802321 2.977834 5.496402 3.090561 4.872277 2.934271 4.440493 3.449489 3.872343 2.185714 4.918602 4.711099 5.266732 4.282155 3.214464 3.019587 4.206321 1.107934 6.416451 5.753781 6.228790 6.724860 2.678123 4.072150 5.500402 6.492859 2.594851 4.123044 6.274674 5.077026 3.372020 2.440937 5.296943 3.858936 4.215230 1.783303 1.779841 0.000000 4.016958 5.880897 3.126315 6.595187 4.625912 4.593220 2.874955 5.908023 5.670397 4.901229 2.184081 5.188612 4.492263 3.345328 4.164681 6.206370 6.492710 6.384716 1.106123 5.546987 4.940013 3.765381 6.713568 5.886470 4.016512 2.534382 7.451477 7.135989 4.138735 3.602176 4.905333 7.073239 6.929471 7.407022 6.087847 6.708692 6.840125 7.028993 0.000000 3.090383 5.496338 2.977629 5.802206 3.449381 4.440458 2.934144 4.872160 4.710975 4.918507 2.185682 3.872271 3.019535 3.214481 4.282021 5.266599 5.753682 6.416364 1.107935 4.206256 4.122861 2.594698 6.492808 5.500322 4.071942 2.677902 6.724755 6.228674 2.440978 3.372127 5.076851 6.274518 6.066595 6.704127 5.638193 6.851684 7.028893 6.799705 1.779836 0.000000 4.621532 5.004751 4.147237 5.711652 4.692030 4.060411 3.480585 5.223633 5.723341 4.867217 2.174042 4.350678 4.043064 2.643258 4.599895 5.914097 6.870365 6.361403 1.103944 4.272728 5.695216 4.322462 5.934663 4.731257 5.168235 3.892736 6.704072 6.020742 3.628864 2.363851 5.572453 6.827792 7.386750 7.688383 6.705599 6.955299 6.708729 6.851824 1.785376 1.783304 0.000000 5.007740 4.633550 5.721301 4.150703 4.060966 4.706110 5.236749 3.480046 4.865431 5.734546 4.367515 2.173557 2.643624 4.060542 5.925259 4.597409 6.359448 6.878013 4.291450 1.103967 5.934971 4.733146 5.706691 4.338169 6.712947 6.031243 5.169498 3.895234 2.365392 3.647678 6.836081 5.569718 6.703802 6.949097 6.857605 7.688556 7.407214 6.704349 5.364484 3.859308 4.065890 0.000000 5.885781 4.002205 6.596560 3.113282 4.597929 4.614271 5.904854 2.868823 4.902272 5.660013 5.183800 2.184451 3.351085 4.482459 6.199884 4.161140 6.385479 6.479386 5.545939 1.106021 6.719673 5.892667 4.924644 3.749892 7.452953 7.137413 4.004652 2.519637 3.610441 4.126387 7.066637 4.899524 6.848389 6.703869 7.027733 7.386447 6.929017 6.066359 6.651567 5.296962 5.343551 1.785338 0.000000 5.484334 3.106025 5.790613 2.997147 4.434034 3.453722 4.863228 2.943967 4.918960 4.714317 3.859559 2.185919 3.205779 3.012675 5.264208 4.289035 6.417064 5.760969 4.187271 1.107989 6.482478 5.483215 4.140607 2.611930 6.715999 6.212581 4.092181 2.702975 3.356984 2.430114 6.272246 5.087868 7.027645 6.857581 6.797413 6.705625 6.087937 5.638492 5.274765 4.214628 3.822918 1.782890 1.780035 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H24</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="-2.817829"
                                 y3="-0.124693"
                                 z3="0.798558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.81783"
                                 y3="-0.128669"
                                 z3="-0.800003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-2.817757"
                                 y3="0.128505"
                                 z3="-0.800191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.817758"
                                 y3="0.124749"
                                 z3="0.798709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.423059"
                                 y3="-0.03196"
                                 z3="1.40907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.422653"
                                 y3="-0.034588"
                                 z3="-1.409863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.422529"
                                 y3="0.034404"
                                 z3="-1.40991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.422951"
                                 y3="0.032155"
                                 z3="1.409113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.756375"
                                 y3="1.215965"
                                 z3="1.584133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.75829"
                                 y3="1.214617"
                                 z3="-1.584066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.758173"
                                 y3="-1.214813"
                                 z3="-1.584015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.756269"
                                 y3="-1.215739"
                                 z3="1.584336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.659519"
                                 y3="-1.214833"
                                 z3="1.578215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.657553"
                                 y3="-1.216535"
                                 z3="-1.577713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.657435"
                                 y3="1.216341"
                                 z3="-1.577772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.659413"
                                 y3="1.21506"
                                 z3="1.578042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.518567"
                                 y3="2.528842"
                                 z3="1.618464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.524087"
                                 y3="2.525448"
                                 z3="-1.617544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.524003"
                                 y3="-2.525627"
                                 z3="-1.617294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.518461"
                                 y3="-2.52861"
                                 z3="1.61881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.519239"
                                 y3="0.604508"
                                 z3="1.245825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.233291"
                                 y3="-1.131728"
                                 z3="0.989805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.519458"
                                 y3="0.600257"
                                 z3="-1.247384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.232832"
                                 y3="-1.13584"
                                 z3="-0.991496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.2328"
                                 y3="1.135629"
                                 z3="-0.991844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.519314"
                                 y3="-0.600511"
                                 z3="-1.247537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.233258"
                                 y3="1.131796"
                                 z3="0.989824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.519114"
                                 y3="-0.604414"
                                 z3="1.246126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.180405"
                                 y3="-2.182244"
                                 z3="1.576438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.176929"
                                 y3="-2.184641"
                                 z3="-1.57411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.176808"
                                 y3="2.184444"
                                 z3="-1.574163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.180297"
                                 y3="2.182468"
                                 z3="1.576107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.324544"
                                 y3="2.514402"
                                 z3="2.375753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.845498"
                                 y3="3.370274"
                                 z3="1.858697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.993976"
                                 y3="2.752463"
                                 z3="0.642961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.850156"
                                 y3="3.372012"
                                 z3="-1.836276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="2.316152"
                                 y3="2.516298"
                                 z3="-2.389593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.01847"
                                 y3="2.735873"
                                 z3="-0.648614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.316038"
                                 y3="-2.516607"
                                 z3="-2.389374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.018443"
                                 y3="-2.735812"
                                 z3="-0.648339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.8501"
                                 y3="-3.372268"
                                 z3="-1.835804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="0.845487"
                                 y3="-3.369942"
                                 z3="1.859658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.324797"
                                 y3="-2.513924"
                                 z3="2.375706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.993397"
                                 y3="-2.752597"
                                 z3="0.643154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a21" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a28" order="S"/>
                           <bond atomRefs2="a4 a27" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                           <bond atomRefs2="a18 a37" order="S"/>
                           <bond atomRefs2="a18 a36" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a19 a39" order="S"/>
                           <bond atomRefs2="a19 a41" order="S"/>
                           <bond atomRefs2="a20 a44" order="S"/>
                           <bond atomRefs2="a20 a43" order="S"/>
                           <bond atomRefs2="a20 a42" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 24"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">240.21399999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H24/c1-13-9-18-7-8-20-12-15(3)19(11-16(20)4)6-5-17(13)10-14(18)2/h9-12H,5-8H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,20,19,18,1,3,4,2,16,13,15,14,9,12,11,10,5,8,7,6/E:(1,2,3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)/CRV:9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:44CCCCC3C3C3C3C3C3C3C3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s1;s2;s1;s2;s3;s4;s5;s6;s7;s8;s5s12;s6s11;s7s10;s8s9;s9;s10;s11;s12;s1;s1;s2;s2;s3;s3;s4;s4;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4484436 0.3810082 0.3735389</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= 71368 LenC2= 13459 LenP2D= 44532.</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= 248 RedAO= T EigKep= 3.93D-04 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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= 241 241 241 241 242 MxSgAt= 44 MxSgA2= 44.</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">-775.033298674982</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.163850580824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.130551905841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.422448829655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.258598248831</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.423336010377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000887180722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.425214666400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001878656023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.425282496505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067830105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.425292648695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010152190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.425925821916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000633173221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.425928090244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002268328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.425927954374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000135870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.425928253212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000298838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.425928258119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004908</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.425928259930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001810</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.425928260094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.425928260116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-775.425928260123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-775.425928260</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.711755964513e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.090609640904e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.898063513738e+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">IVT=      206542 IEndB=      206542 NGot=   402653184 MDV=   402525035</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402525035 LenY=   402463090</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">Fock matrices will be formed incrementally for  20 cycles.</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=    44.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     45 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=11111111111111111111111111111111111111111111</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= 402652492 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 890000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 0 Test12= 1.27D-14 1.00D-09 XBig12= 5.14D+02 1.04D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 132 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 1 Test12= 1.27D-14 1.00D-09 XBig12= 2.02D+02 2.51D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 2 Test12= 1.27D-14 1.00D-09 XBig12= 5.62D-01 9.72D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">132 vectors produced by pass 3 Test12= 1.27D-14 1.00D-09 XBig12= 1.04D-04 1.11D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">66 vectors produced by pass 4 Test12= 1.27D-14 1.00D-09 XBig12= 1.89D-08 1.09D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.27D-14 1.00D-09 XBig12= 1.49D-12 1.34D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.27D-14 1.00D-09 XBig12= 1.39D-15 5.04D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.75D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 599 with 135 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 198.31 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">234.415 0.001 214.127 0.001 -0.003 146.389</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">499.267 -0.042 446.371 0.004 -0.009 228.624</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">PT8644.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-14T16:15:58.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-9.89826 -9.89825 -9.89821 -9.89821 -9.89747 -9.89746 -9.89745 -9.89744 -9.89479 -9.89477 -9.89475 -9.89473 -9.88471 -9.88469 -9.88468 -9.88466 -9.88416 -9.88416 -9.88414 -9.88414 -0.78153 -0.76332 -0.73173 -0.70417 -0.68843 -0.68061 -0.67310 -0.64366 -0.63879 -0.61348 -0.58843 -0.58381 -0.57644 -0.52668 -0.52547 -0.52463 -0.49090 -0.46585 -0.43805 -0.42319 -0.41536 -0.39847 -0.39737 -0.38993 -0.38358 -0.38281 -0.37279 -0.36123 -0.35863 -0.35739 -0.35232 -0.35001 -0.34400 -0.34074 -0.34024 -0.33730 -0.33284 -0.31938 -0.31693 -0.31288 -0.31161 -0.28843 -0.28747 -0.28508 -0.27996 -0.27561 -0.26944 -0.24877 -0.21307 -0.19169 -0.17963 -0.17910</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="176">-0.03386 -0.03162 -0.02713 -0.00546 0.06739 0.06861 0.08309 0.08346 0.08695 0.08910 0.09710 0.11491 0.11958 0.12252 0.12429 0.13437 0.13493 0.13845 0.14332 0.14503 0.14784 0.15242 0.15456 0.16053 0.16192 0.16753 0.17858 0.18243 0.18300 0.18364 0.18865 0.19193 0.20573 0.20720 0.22187 0.22665 0.23021 0.24027 0.24070 0.25477 0.25483 0.26022 0.26124 0.26250 0.26405 0.28064 0.28507 0.28866 0.29039 0.29340 0.30843 0.32125 0.32428 0.32827 0.33098 0.33838 0.34905 0.35470 0.36315 0.37151 0.37443 0.38383 0.38434 0.38785 0.39467 0.39904 0.40418 0.40512 0.41125 0.41222 0.41295 0.41754 0.42225 0.42351 0.43378 0.43602 0.44968 0.45174 0.46398 0.47063 0.48136 0.48880 0.49719 0.50582 0.51371 0.51842 0.51915 0.54200 0.55283 0.55668 0.59784 0.59942 0.60186 0.62288 0.63544 0.63885 0.64306 0.65682 0.70608 0.71335 0.73221 0.75003 0.75180 0.75465 0.76467 0.80680 0.81003 0.82195 0.83084 0.83241 0.85808 0.88960 0.90170 0.91241 0.92843 0.93641 0.95379 0.95571 0.96317 0.96875 0.97853 0.98997 1.02719 1.05262 1.06118 1.06470 1.06907 1.07964 1.10869 1.11155 1.11321 1.12103 1.13916 1.14453 1.14562 1.15380 1.15880 1.16696 1.16981 1.19410 1.20258 1.22055 1.22139 1.22350 1.24184 1.27403 1.30680 1.32485 1.32749 1.34516 1.35360 1.38484 1.48353 1.48656 1.49898 1.51431 22.29536 22.42282 22.54932 22.57526 22.62787 22.63385 22.63841 22.63879 22.63928 22.64306 22.66448 22.66760 22.67694 22.69077 22.70753 22.71419 22.75310 22.78026 22.82325 22.87576</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="44">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="44">C C 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="44">-0.603309 -0.603731 -0.603732 -0.603296 0.422868 0.422995 0.423044 0.422899 0.330992 0.332308 0.332294 0.330946 -0.629362 -0.631078 -0.631062 -0.629399 -0.861938 -0.862708 -0.862712 -0.861925 0.214478 0.217510 0.214737 0.217874 0.217864 0.214736 0.217508 0.214472 0.226596 0.226764 0.226763 0.226600 0.228834 0.229180 0.224244 0.229125 0.229377 0.224245 0.229377 0.224251 0.229123 0.229178 0.228818 0.224252</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">C C 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="20">-0.171321 -0.171121 -0.171132 -0.171316 0.422868 0.422995 0.423044 0.422899 0.330992 0.332308 0.332294 0.330946 -0.402766 -0.404314 -0.404299 -0.402798 -0.179680 -0.179960 -0.179961 -0.179677</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.28777118e-05 -1.63368215e-05 -7.93086429e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.34415463e+02 1.22744807e-03 2.14127189e+02 9.79612479e-04 -2.80817561e-03 1.46388953e+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">-6.1082 -0.0003 0.0004 0.0010 18.9091 27.5997 77.0471 87.1250 102.7442</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="126">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="126">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="126">77.0422 87.1207 102.6989 111.2697 111.6283 113.5250 114.1442 133.5237 153.5957 158.2531 237.3702 239.2614 265.3432 277.0580 277.1099 287.7073 292.2143 301.5289 337.5878 340.4628 405.8506 422.0069 440.2541 454.9740 466.9110 500.3637 511.8150 514.8092 530.3635 554.2963 637.9023 638.1158 689.4048 693.7771 722.0822 727.0148 747.8056 753.1858 760.4904 765.9634 818.9170 845.5171 851.5087 858.7437 889.4412 892.6640 895.6672 903.3026 961.6991 973.1706 990.2976 997.0173 1011.1075 1023.7445 1033.0637 1038.5891 1040.0753 1044.7433 1062.9601 1075.6563 1117.6233 1162.6401 1174.7985 1178.0290 1182.1283 1195.3129 1209.0056 1209.6901 1254.8940 1262.3625 1265.8287 1280.2430 1285.2147 1288.2977 1300.8549 1318.7907 1356.4420 1358.1346 1384.1820 1389.6970 1392.0159 1392.7804 1395.8805 1400.5621 1459.3977 1460.2634 1460.8624 1462.3963 1463.8869 1469.4141 1472.6251 1476.8047 1477.4407 1479.3104 1485.1154 1485.5940 1501.6257 1501.9804 1566.7543 1568.6937 1612.6641 1612.8495 2964.1074 2964.5623 2964.7600 2965.2359 2986.6540 2986.8211 2998.6890 2999.8613 3036.7282 3036.7668 3039.9245 3040.1180 3040.3739 3040.7207 3059.9181 3060.1264 3075.0944 3075.2366 3075.6884 3075.7612 3091.5934 3092.4289 3096.6470 3097.5822</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="126">2.7315 3.6562 1.2931 1.1512 1.0431 2.0017 1.0194 2.9233 2.9256 3.7125 1.9265 3.3464 2.3967 2.7130 2.5669 2.4466 2.5868 2.9525 4.2679 3.0482 5.3735 4.3443 3.2470 2.8480 3.3802 4.6963 2.3581 2.7532 3.9250 4.4338 5.3576 4.0707 3.6479 4.8711 3.5104 5.7745 2.7576 1.7561 3.5542 2.6579 1.4914 3.0878 1.6907 1.5713 1.6581 1.8379 3.0237 1.6537 1.9364 1.5763 1.5293 1.5691 1.4433 1.7979 1.5302 1.5730 1.5709 1.5362 3.4407 3.8588 1.6207 1.1107 1.4978 2.6885 1.1811 1.4982 1.8653 1.4176 1.1981 1.1962 2.7582 1.2629 3.5304 1.3107 1.4908 1.9876 5.0796 5.9297 2.0216 1.3678 1.2206 1.2226 1.8087 3.1057 1.0829 1.1199 1.0808 1.0675 1.0811 1.0736 1.0542 1.0830 1.1406 1.1742 1.2187 1.1088 2.4352 2.6825 6.5171 6.4771 6.5665 6.5644 1.0382 1.0382 1.0381 1.0382 1.0584 1.0585 1.0601 1.0601 1.1023 1.1025 1.0955 1.0956 1.0960 1.0958 1.1043 1.1041 1.0984 1.0987 1.0983 1.0985 1.0899 1.0899 1.0906 1.0907</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="126">0.0096 0.0164 0.0080 0.0084 0.0077 0.0152 0.0078 0.0307 0.0407 0.0548 0.0640 0.1129 0.0994 0.1227 0.1161 0.1193 0.1301 0.1582 0.2866 0.2082 0.5215 0.4558 0.3708 0.3473 0.4342 0.6928 0.3639 0.4299 0.6505 0.8026 1.2845 0.9766 1.0215 1.3814 1.0784 1.7983 0.9086 0.5869 1.2111 0.9188 0.5893 1.3006 0.7223 0.6827 0.7728 0.8629 1.4292 0.7950 1.0551 0.8795 0.8837 0.9190 0.8694 1.1102 0.9622 0.9997 1.0012 0.9879 2.2905 2.6306 1.1928 0.8846 1.2180 2.1982 0.9724 1.2612 1.6064 1.2223 1.1116 1.1231 2.6039 1.2196 3.4357 1.2817 1.4864 2.0367 5.5066 6.4442 2.2821 1.5564 1.3935 1.3974 2.0764 3.5894 1.3589 1.4070 1.3589 1.3451 1.3650 1.3658 1.3470 1.3916 1.4669 1.5140 1.5837 1.4418 3.2353 3.5654 9.4255 9.3909 10.0618 10.0609 5.3744 5.3759 5.3763 5.3783 5.5625 5.5634 5.6163 5.6208 5.9893 5.9905 5.9644 5.9659 5.9692 5.9694 6.0918 6.0916 6.1196 6.1216 6.1216 6.1226 6.1379 6.1409 6.1618 6.1659</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="126">0.0000 0.0045 0.1761 0.4080 0.0374 0.1054 0.2172 0.0002 4.3397 0.1245 0.0316 0.0000 0.0001 0.3468 0.0616 1.6565 0.0365 0.5982 5.2658 0.2718 2.6258 0.0000 4.7148 0.0050 10.5785 0.0009 10.3965 0.0099 0.3844 0.6575 0.0001 1.0105 2.2271 0.2588 17.6299 0.0000 0.0803 0.7415 1.4444 0.1021 3.9188 0.0007 1.8766 3.0501 0.0566 0.3258 1.0296 63.2966 0.9481 0.0000 3.6717 19.9186 0.0345 0.0003 0.1223 28.7149 0.5069 0.0034 2.4576 0.0002 0.0251 0.0084 3.7052 1.0872 0.0000 0.4876 0.3613 2.7177 0.0000 3.9327 0.6169 1.2698 0.0003 0.0014 0.0220 1.2189 2.4865 0.7387 0.0848 32.2252 0.0002 0.0709 18.2050 16.7429 0.0021 9.5332 0.0216 16.0361 8.0094 5.6306 0.0579 35.2833 26.9470 15.1350 7.6961 0.0172 17.2429 10.0501 0.0022 1.0443 6.9876 5.0741 50.7386 101.5221 0.4635 0.0131 4.6774 39.0818 200.8105 0.0033 9.1373 0.1383 8.4722 100.0703 0.3101 1.7682 0.2894 68.8513 35.0985 1.8408 14.4690 0.0580 37.8011 66.6172 0.2494 0.0480</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="44">6 6 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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="16632">-0.01 0.09 0.02 0.01 0.09 -0.02 -0.01 -0.09 -0.02 0.01 -0.09 0.02 0.00 0.06 0.00 0.00 0.06 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.05 0.03 -0.01 -0.05 0.03 0.01 0.05 -0.03 0.01 -0.05 -0.03 -0.01 -0.05 0.03 0.00 0.05 0.03 0.00 -0.05 -0.03 0.00 0.05 -0.03 0.00 0.12 0.07 -0.04 -0.12 0.07 0.04 0.12 -0.07 0.04 -0.12 -0.07 -0.04 0.05 0.20 -0.06 -0.09 0.15 0.13 -0.05 0.20 0.05 0.09 0.15 -0.13 -0.09 -0.15 -0.13 0.05 -0.20 0.05 0.09 -0.15 0.13 -0.05 -0.20 -0.06 -0.09 0.05 0.02 0.09 0.05 -0.01 -0.09 -0.05 -0.01 0.09 -0.05 0.02 0.05 0.10 -0.10 0.15 0.03 0.04 0.21 0.13 -0.07 -0.15 0.03 -0.01 -0.07 0.11 0.09 -0.19 0.11 0.07 0.07 -0.11 0.09 0.18 -0.11 0.07 0.15 -0.03 -0.01 -0.15 -0.03 0.04 -0.05 -0.10 -0.10 -0.21 -0.13 -0.07 0.00 0.08 0.01 -0.01 -0.08 0.02 -0.01 -0.08 -0.02 0.00 0.08 -0.01 0.00 0.09 0.00 0.00 -0.09 0.01 0.00 -0.09 -0.01 0.00 0.09 0.00 0.00 0.08 0.07 0.00 -0.08 0.06 0.00 -0.08 -0.06 0.00 0.08 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                        id="a35"
                        x3="1.957448"
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                        id="a36"
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                        id="a37"
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                        z3="-3.380204"/>
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                        id="a44"
                        x3="-1.95803"
                        y3="0.684234"
                        z3="-2.778103"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a21" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a28" order="S"/>
                  <bond atomRefs2="a4 a27" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
                  <bond atomRefs2="a18 a37" order="S"/>
                  <bond atomRefs2="a18 a36" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a19 a39" order="S"/>
                  <bond atomRefs2="a19 a41" order="S"/>
                  <bond atomRefs2="a20 a44" order="S"/>
                  <bond atomRefs2="a20 a43" order="S"/>
                  <bond atomRefs2="a20 a42" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">240.21399999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H24/c1-13-9-18-7-8-20-12-15(3)19(11-16(20)4)6-5-17(13)10-14(18)2/h9-12H,5-8H2,1-4H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
