<?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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000033532</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-May-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">#popt=(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="O"
                        id="a1"
                        x3="-5.4335"
                        y3="-0.0838"
                        z3="-1.9611"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.5291"
                        y3="1.8406"
                        z3="0.8042"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.3765"
                        y3="1.9764"
                        z3="1.8053"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.1832"
                        y3="0.4575"
                        z3="0.8024"/>
                  <atom elementType="C" id="a5" x3="0.3009" y3="3.3520" z3="1.8479"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.3377"
                        y3="0.3876"
                        z3="-0.2026"/>
                  <atom elementType="C" id="a7" x3="0.9794" y3="3.8315" z3="0.5619"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.9934"
                        y3="-0.9890"
                        z3="-0.2537"/>
                  <atom elementType="C" id="a9" x3="2.1030" y3="2.9410" z3="0.1167"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.1327"
                        y3="2.3179"
                        z3="-1.0708"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.0838"
                        y3="-1.0508"
                        z3="-1.2916"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.2384"
                        y3="1.4039"
                        z3="-1.5089"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.7186"
                        y3="0.0269"
                        z3="-1.8034"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.1326"
                        y3="-1.0793"
                        z3="-1.1672"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.6117"
                        y3="-2.4556"
                        z3="-1.4642"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.0107"
                        y3="-3.1911"
                        z3="-0.2959"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.8165"
                        y3="-2.7353"
                        z3="0.9519"/>
                  <atom elementType="C"
                        id="a18"
                        x3="1.2019"
                        y3="-3.5568"
                        z3="2.0475"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.3093"
                        y3="-3.3934"
                        z3="2.0816"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.2869"
                        y3="2.6005"
                        z3="1.0314"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.1602"
                        y3="2.0538"
                        z3="-0.2058"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.7613"
                        y3="1.7575"
                        z3="2.8096"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.3756"
                        y3="1.2065"
                        z3="1.5941"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.4316"
                        y3="-0.3011"
                        z3="0.5525"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.5567"
                        y3="0.2248"
                        z3="1.8067"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.0437"
                        y3="3.3401"
                        z3="2.6565"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.4495"
                        y3="4.0987"
                        z3="2.1373"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.0908"
                        y3="1.1430"
                        z3="0.0555"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.9624"
                        y3="0.6504"
                        z3="-1.2001"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.3933"
                        y3="4.8319"
                        z3="0.7390"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.2311"
                        y3="3.9479"
                        z3="-0.2307"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.4348"
                        y3="-1.2430"
                        z3="0.7155"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.2526"
                        y3="-1.7553"
                        z3="-0.5062"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.9228"
                        y3="2.7990"
                        z3="0.8164"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.3134"
                        y3="2.4708"
                        z3="-1.7700"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.5710"
                        y3="-2.0331"
                        z3="-1.4123"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.6861"
                        y3="1.8106"
                        z3="-2.4232"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.0376"
                        y3="1.3686"
                        z3="-0.7585"/>
                  <atom elementType="H"
                        id="a39"
                        x3="1.9643"
                        y3="-0.0592"
                        z3="-2.5824"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.9051"
                        y3="-0.9952"
                        z3="-0.4060"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.8627"
                        y3="-2.4213"
                        z3="-2.2648"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.4483"
                        y3="-3.0545"
                        z3="-1.8448"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.7061"
                        y3="-4.2132"
                        z3="-0.5166"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.4499"
                        y3="-4.6168"
                        z3="1.9151"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.6339"
                        y3="-3.2529"
                        z3="3.0077"/>
                  <atom elementType="H"
                        id="a46"
                        x3="2.0861"
                        y3="-1.7170"
                        z3="1.2161"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.7682"
                        y3="-3.7267"
                        z3="1.1446"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.7351"
                        y3="-3.9885"
                        z3="2.8958"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.5905"
                        y3="-2.3474"
                        z3="2.2453"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
               </bondArray>
               <formula concise="C 18 H 30 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.1919999999999</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/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,18H,2,5,8,11-17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,16,15,14,13,12,10,9,7,5,3,2,4,6,8,11,1/CRV:3.3,4.3,6.3,7.3,9.3,10.3,18.3,19.1/rA:49O1CCCCCCCC3C3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s9;s1s8;s10;s12;s13;s14;s15;s16;s17;s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s14;s15;s15;s16;s18;s18;s17;s19;s19;s19;/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-26373.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=000033532.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000033532</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">11 3 4 20 21 5 22 23 6 24 25 7 26 27 8 28 29 9 30 31 11 32 33 10 34 12 35 36 13 37 38 14 39 15 40 16 41 42 17 43 18 46 19 44 45 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.227 1.5327 1.53 1.097 1.0962 1.5339 1.0975 1.0968 1.5322 1.0967 1.0965 1.531 1.0981 1.0975 1.5256 1.0975 1.0977 1.5012 1.097 1.0962 1.5067 1.0949 1.0953 1.3414 1.0871 1.5 1.0879 1.1031 1.501 1.0963 1.0968 1.3416 1.0878 1.5012 1.0878 1.5057 1.0969 1.097 1.3426 1.0891 1.501 1.086 1.5204 1.0966 1.0959 1.0953 1.0947 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">3 3 3 4 4 20 2 2 2 5 5 22 2 2 2 6 6 24 3 3 3 7 7 26 4 4 4 8 8 28 5 5 5 9 9 30 6 6 6 11 11 32 7 7 10 9 9 12 1 1 8 10 10 10 13 13 37 12 12 14 13 13 15 14 14 14 16 16 41 15 15 17 16 16 18 17 17 17 19 19 44 18 18 18 47 47 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">4 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 11 32 33 32 33 33 10 34 34 12 35 35 8 36 36 13 37 38 37 38 38 14 39 39 15 40 40 16 41 42 41 42 42 17 43 43 18 46 46 19 44 45 44 45 45 47 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">113.7264 108.8349 109.36 109.3376 108.5789 106.773 115.448 108.4422 109.1291 107.9552 109.3912 106.058 111.3545 109.425 109.6579 109.5939 109.5372 107.1784 116.9515 108.0271 108.3926 108.7926 108.1451 106.0055 112.7656 109.3534 109.1172 109.5133 109.4225 106.4718 113.2664 108.4938 109.7582 107.8437 111.0678 106.1073 111.7853 110.6681 110.3837 107.9703 107.576 108.3263 123.6871 116.8094 119.5 123.9138 119.1448 116.9412 123.3532 121.0777 115.5653 111.1636 108.5769 110.9102 108.5497 110.918 106.5566 123.8155 116.9531 119.2313 123.713 119.16 117.112 115.6465 110.6503 107.7296 108.0023 107.8739 106.5345 127.8108 114.3823 117.8069 123.492 120.5659 115.9293 111.3794 110.3832 109.0482 109.3517 110.021 106.5397 111.3801 110.1739 111.1692 107.9319 108.1111 107.9442</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="117">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="117">4 4 4 20 20 20 21 21 21 3 3 3 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 30 30 31 31 6 6 32 32 33 33 7 7 34 34 9 9 9 35 35 35 10 10 37 37 38 38 12 12 39 39 13 13 13 40 40 40 14 14 41 41 42 42 15 15 43 43 16 16 16 46 46 46 17 17 17 44 44 44 45 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="117">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="117">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="117">5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 11 32 33 11 32 33 11 32 33 10 34 10 34 10 34 1 36 1 36 1 36 12 35 12 35 13 37 38 13 37 38 14 39 14 39 14 39 15 40 15 40 16 41 42 16 41 42 17 43 17 43 17 43 18 46 18 46 19 44 45 19 44 45 47 48 49 47 48 49 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="117">-179.5324 -58.2962 56.8096 -57.3854 63.8508 178.9567 58.9124 -179.8514 -64.7455 179.2561 -59.433 57.8594 57.3873 178.6983 -64.0094 -58.7553 62.5557 179.848 -61.6376 175.3019 60.8589 176.8637 53.8031 -60.6399 61.8825 -61.178 -175.621 178.6944 -59.2095 56.8824 57.482 179.5781 -64.33 -59.8386 62.2575 178.3494 -61.6631 178.6325 63.1023 61.003 -58.7014 -174.2316 175.7125 56.0081 -59.5222 -177.4462 62.1641 -57.7483 60.5478 -59.8419 -179.7543 -55.8069 -176.1965 63.891 120.5753 -58.739 -119.3492 61.3366 -3.4785 177.2072 -3.2737 177.4231 118.6795 -60.6237 -124.6101 56.0867 -178.6321 1.2205 0.6647 -179.4827 120.3236 -120.3357 -3.5774 -59.5319 59.8087 176.5671 -120.2643 59.8579 120.3788 -59.499 3.6323 -176.2455 -179.9618 -1.4139 -0.0865 178.4613 -122.9018 0.2813 116.3718 58.5229 -178.2941 -62.2036 4.2283 -175.7402 -120.3382 59.6933 124.8768 -55.0918 179.8555 1.2091 -0.1769 -178.8233 -89.9959 31.6779 148.3945 88.7081 -149.6181 -32.9015 61.087 -179.1712 -59.5502 -61.184 58.5578 178.1788 -177.8705 -58.1288 61.4922</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="117">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">262</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">294</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">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 15225 NPrTT= 75180 LenC2= 13358 LenP2D= 40629.</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= 250 RedAO= T EigKep= 1.60D-03 NBF= 250</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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 15 out of a maximum of 262</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="141">0.00199 0.00210 0.00324 0.00338 0.00350 0.00358 0.00427 0.00470 0.00498 0.00662 0.00679 0.00752 0.00770 0.01087 0.01599 0.01623 0.01629 0.01673 0.01807 0.02175 0.02867 0.03059 0.03358 0.03464 0.03503 0.03538 0.03559 0.03619 0.04071 0.04227 0.04272 0.04630 0.04723 0.04778 0.04816 0.04838 0.04858 0.04946 0.05107 0.05476 0.05544 0.05616 0.05657 0.06313 0.06472 0.07775 0.08313 0.08335 0.08444 0.08596 0.08660 0.09303 0.09471 0.09876 0.10043 0.10484 0.12201 0.12211 0.12288 0.12376 0.12477 0.12890 0.13144 0.13442 0.13524 0.14140 0.15343 0.15920 0.15998 0.16000 0.16003 0.16007 0.16010 0.16026 0.16086 0.16201 0.20689 0.21658 0.21881 0.21907 0.21931 0.21959 0.21973 0.21988 0.21996 0.22007 0.22024 0.22063 0.22190 0.22379 0.22849 0.23503 0.28172 0.29243 0.29360 0.29448 0.29503 0.29787 0.30242 0.31474 0.31987 0.32194 0.32239 0.32305 0.32387 0.32682 0.33388 0.33882 0.33924 0.33948 0.33975 0.33988 0.33998 0.34010 0.34032 0.34034 0.34036 0.34054 0.34062 0.34076 0.34094 0.34110 0.34154 0.34172 0.34175 0.34223 0.34246 0.34263 0.34499 0.34845 0.35005 0.35063 0.35098 0.35217 0.35313 0.36771 0.49999 0.56734 0.57024 0.63375 0.91482</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.36025781D-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">0.00060584 0.00000038</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000013 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="252">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117</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">0.000016 0.000004 0.002418 0.000606</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.986547e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">11 3 4 20 21 5 22 23 6 24 25 7 26 27 8 28 29 9 30 31 11 32 33 10 34 12 35 36 13 37 38 14 39 15 40 16 41 42 17 43 18 46 19 44 45 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.2547 1.5457 1.5448 1.1104 1.1084 1.5476 1.1099 1.1092 1.5443 1.1104 1.1111 1.5568 1.1096 1.1093 1.5392 1.1072 1.1072 1.5155 1.1104 1.1068 1.5173 1.113 1.113 1.3582 1.103 1.5214 1.1023 1.1231 1.5208 1.1125 1.1065 1.3578 1.1022 1.5151 1.1014 1.5242 1.1105 1.1121 1.3588 1.1023 1.5158 1.1015 1.551 1.1073 1.1101 1.1057 1.1058 1.1061</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">3 3 3 4 4 20 2 2 2 5 5 22 2 2 2 6 6 24 3 3 3 7 7 26 4 4 4 8 8 28 5 5 5 9 9 30 6 6 6 11 11 32 7 7 10 9 9 12 1 1 8 10 10 10 13 13 37 12 12 14 13 13 15 14 14 14 16 16 41 15 15 17 16 16 18 17 17 17 19 19 44 18 18 18 47 47 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">4 20 21 20 21 21 5 22 23 22 23 23 6 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 9 30 31 30 31 31 11 32 33 32 33 33 10 34 34 12 35 35 8 36 36 13 37 38 37 38 38 14 39 39 15 40 40 16 41 42 41 42 42 17 43 43 18 46 46 19 44 45 44 45 45 47 48 49 48 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="87">112.5883 109.4766 109.7643 109.5513 108.7761 106.4979 114.4007 108.8017 108.9017 108.7973 109.0856 106.5664 113.2765 108.8824 109.2385 109.4102 109.4847 106.3101 114.4533 108.9513 109.4751 108.5108 108.6981 106.448 112.3857 110.0654 109.9504 109.2702 109.1559 105.7947 112.9273 107.9031 110.2506 109.4256 109.6933 106.4146 115.2153 111.1198 110.97 107.1876 107.2758 104.4187 125.3716 115.8734 118.7529 125.1509 118.8874 115.9617 125.1287 120.3041 114.5671 112.4935 108.7338 110.0117 108.5268 110.1401 106.7467 125.172 115.9319 118.896 124.997 119.145 115.8499 115.3141 109.603 109.0304 109.2919 107.7213 105.4036 126.1469 115.3473 118.5045 124.696 118.9386 116.3618 112.728 109.714 109.4786 109.662 108.4489 106.6163 110.6244 111.0576 111.0247 108.2853 107.779 107.9442</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="116">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="116">4 4 4 20 20 20 21 21 21 3 3 3 20 20 20 21 21 21 2 2 2 22 22 22 23 23 23 2 2 2 24 24 24 25 25 25 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 5 5 30 30 31 31 6 6 32 32 33 33 7 7 34 34 9 9 9 35 35 35 10 10 37 37 38 38 12 12 39 39 13 13 13 40 40 40 14 14 41 41 42 42 15 15 43 43 16 16 16 46 46 46 17 17 17 44 44 44 45 45</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="116">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="116">3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="116">5 22 23 5 22 23 5 22 23 6 24 25 6 24 25 6 24 25 7 26 27 7 26 27 7 26 27 8 28 29 8 28 29 8 28 29 9 30 31 9 30 31 9 30 31 11 32 33 11 32 33 11 32 33 10 34 10 34 10 34 1 36 1 36 1 36 12 35 12 35 13 37 38 13 37 38 14 39 14 39 14 39 15 40 15 40 16 41 42 16 41 42 17 43 17 43 17 43 18 46 18 46 19 44 45 19 44 45 47 48 49 47 48 49 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="116">-178.2957 -56.4108 59.3708 -56.1832 65.7017 -178.5167 60.3775 -177.7376 -61.9559 179.7471 -58.2821 57.4224 57.6768 179.6476 -64.6479 -58.3647 63.6061 179.3106 -64.607 173.7313 57.6932 173.5057 51.8439 -64.1942 57.6263 -64.0355 179.9265 179.084 -58.8814 57.2778 57.4085 179.443 -64.3977 -58.7284 63.3061 179.4654 -60.0633 178.8638 63.033 61.8396 -59.2334 -175.0642 177.2147 56.1418 -59.689 -179.6086 58.2485 -57.4675 57.9065 -64.2363 -179.9523 -57.3514 -179.4942 64.7898 124.5834 -54.8692 -115.2119 65.3355 1.1782 -178.2744 0.0786 -179.9192 124.3101 -55.6876 -124.0262 55.976 -179.8846 0.0131 -0.4464 179.4512 125.8419 -113.9208 2.6515 -54.0585 66.1788 -177.2488 -121.827 58.09 117.8162 -62.2668 1.2916 -178.7914 -178.0641 0.8544 2.0212 -179.0603 -123.1131 0.6952 115.5994 57.9365 -178.2552 -63.351 15.4453 -164.9759 -108.5265 71.0523 137.4386 -42.9826 179.5687 0.2846 0.0019 -179.2822 -119.1963 3.3245 120.0006 60.1044 -177.3747 -60.6986 61.6892 -178.0372 -57.9267 -60.8609 59.4128 179.5232 -176.9211 -56.6475</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="116">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="O"
                                 id="a1"
                                 x3="-5.4335"
                                 y3="-0.0838"
                                 z3="-1.9611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.5291"
                                 y3="1.8406"
                                 z3="0.8042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.3765"
                                 y3="1.9764"
                                 z3="1.8053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.1832"
                                 y3="0.4575"
                                 z3="0.8024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="0.3009" y3="3.3520" z3="1.8479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.3377"
                                 y3="0.3876"
                                 z3="-0.2026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="0.9794" y3="3.8315" z3="0.5619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.9934"
                                 y3="-0.9890"
                                 z3="-0.2537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="2.1030" y3="2.9410" z3="0.1167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.1327"
                                 y3="2.3179"
                                 z3="-1.0708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.0838"
                                 y3="-1.0508"
                                 z3="-1.2916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.2384"
                                 y3="1.4039"
                                 z3="-1.5089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.7186"
                                 y3="0.0269"
                                 z3="-1.8034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.1326"
                                 y3="-1.0793"
                                 z3="-1.1672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.6117"
                                 y3="-2.4556"
                                 z3="-1.4642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.0107"
                                 y3="-3.1911"
                                 z3="-0.2959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.8165"
                                 y3="-2.7353"
                                 z3="0.9519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.2019"
                                 y3="-3.5568"
                                 z3="2.0475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.3093"
                                 y3="-3.3934"
                                 z3="2.0816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.2869"
                                 y3="2.6005"
                                 z3="1.0314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.1602"
                                 y3="2.0538"
                                 z3="-0.2058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.7613"
                                 y3="1.7575"
                                 z3="2.8096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.3756"
                                 y3="1.2065"
                                 z3="1.5941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.4316"
                                 y3="-0.3011"
                                 z3="0.5525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.5567"
                                 y3="0.2248"
                                 z3="1.8067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.0437"
                                 y3="3.3401"
                                 z3="2.6565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.4495"
                                 y3="4.0987"
                                 z3="2.1373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.0908"
                                 y3="1.1430"
                                 z3="0.0555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.9624"
                                 y3="0.6504"
                                 z3="-1.2001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.3933"
                                 y3="4.8319"
                                 z3="0.7390">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.2311"
                                 y3="3.9479"
                                 z3="-0.2307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.4348"
                                 y3="-1.2430"
                                 z3="0.7155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.2526"
                                 y3="-1.7553"
                                 z3="-0.5062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.9228"
                                 y3="2.7990"
                                 z3="0.8164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.3134"
                                 y3="2.4708"
                                 z3="-1.7700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.5710"
                                 y3="-2.0331"
                                 z3="-1.4123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.6861"
                                 y3="1.8106"
                                 z3="-2.4232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.0376"
                                 y3="1.3686"
                                 z3="-0.7585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="1.9643"
                                 y3="-0.0592"
                                 z3="-2.5824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.9051"
                                 y3="-0.9952"
                                 z3="-0.4060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.8627"
                                 y3="-2.4213"
                                 z3="-2.2648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.4483"
                                 y3="-3.0545"
                                 z3="-1.8448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.7061"
                                 y3="-4.2132"
                                 z3="-0.5166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.4499"
                                 y3="-4.6168"
                                 z3="1.9151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.6339"
                                 y3="-3.2529"
                                 z3="3.0077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.0861"
                                 y3="-1.7170"
                                 z3="1.2161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.7682"
                                 y3="-3.7267"
                                 z3="1.1446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.7351"
                                 y3="-3.9885"
                                 z3="2.8958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.5905"
                                 y3="-2.3474"
                                 z3="2.2453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 30 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.1919999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,18H,2,5,8,11-17H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,16,15,14,13,12,10,9,7,5,3,2,4,6,8,11,1/CRV:3.3,4.3,6.3,7.3,9.3,10.3,18.3,19.1/rA:49O1CCCCCCCC3C3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s9;s1s8;s10;s12;s13;s14;s15;s16;s17;s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s14;s15;s15;s16;s18;s18;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.159792 2.147363 2.835105 2.741850 2.885735 4.157878 3.396999 3.414845 5.119779 4.633370 4.658942 5.400809 6.012112 6.129576 5.756430 6.491202 5.968938 1.760397 0.000000 6.926718 2.148965 1.097546 2.782203 2.143727 4.193783 3.519044 5.231973 4.105679 4.873068 6.587139 5.896785 6.031952 6.246986 6.884236 6.466588 5.502850 5.716357 5.221691 2.490000 3.056068 0.000000 6.931808 2.157292 1.096816 2.781231 2.161750 4.205630 2.884551 5.227116 2.859215 3.379986 6.574779 4.226488 4.292332 4.522246 5.269186 5.058116 4.245751 4.855653 4.676091 3.057576 2.513213 1.753164 0.000000 4.730815 2.158643 2.805307 1.096734 4.245557 2.162799 4.784495 2.772361 4.816070 4.711528 4.159486 5.381942 4.783514 4.939118 5.005719 4.573982 4.078603 4.446339 3.627675 3.062706 2.488821 3.127561 2.573667 0.000000 4.750529 2.161430 2.796672 1.096481 4.236385 2.161886 5.202097 2.789743 5.652136 5.886556 4.196767 6.779872 6.395371 6.550793 6.678000 6.078688 5.349556 5.337186 4.268225 2.513530 3.057059 2.564847 3.099567 1.765060 0.000000 8.660222 3.506967 2.145038 4.707436 1.098056 6.007360 2.152431 7.251396 2.780644 4.015418 8.509627 5.090789 5.802869 6.206068 7.282097 7.232450 6.357151 6.925542 6.892107 3.779002 3.834645 2.405429 2.475338 4.879781 4.836335 0.000000 7.689632 2.835790 2.149351 4.248060 1.097458 5.252532 2.143604 6.645359 3.455192 4.486748 7.729906 5.844427 6.491959 7.110756 8.080878 8.069339 7.296813 7.832105 7.493619 2.616038 3.190114 2.455692 3.056252 4.778530 4.422295 1.753479 0.000000 2.715614 2.758533 4.189556 2.160256 5.232534 1.097454 5.761198 2.156505 6.449784 6.432798 2.759255 7.498839 7.146266 7.655790 7.757765 7.492410 7.123267 7.353153 6.243697 2.516097 3.079976 4.364430 4.724410 3.066558 2.502650 6.160807 5.131191 0.000000 2.687844 2.736447 4.180620 2.157399 5.219011 1.097689 5.363006 2.155520 5.713063 5.362585 2.720807 6.254042 5.746867 6.335769 6.386515 6.348734 6.239548 6.751950 5.844725 3.039537 2.491202 4.706188 4.388513 2.514022 3.063752 6.177110 5.416981 1.758543 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">49  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="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="250">1   O  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  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="250">1.13252 0.85918 0.97950 0.85167 1.14358 1.16585 1.06922 0.37648 0.27967 0.32019 1.17426 0.81421 0.72512 0.60192 0.89095 0.87891 0.90619 0.12041 0.11114 0.16516 1.17426 0.81420 0.72398 0.61365 0.89146 0.88401 0.89819 0.12206 0.11750 0.13364 1.17426 0.81417 0.72367 0.61625 0.89074 0.88637 0.89851 0.11382 0.11327 0.14597 1.17428 0.81421 0.72578 0.61526 0.90483 0.88294 0.87941 0.16116 0.12316 0.13529 1.17424 0.81424 0.72444 0.60511 0.89474 0.87230 0.91241 0.13119 0.08359 0.16167 1.17424 0.81420 0.72677 0.63587 0.88952 0.90305 0.89925 0.13708 0.15905 0.13654 1.17422 0.81415 0.73136 0.60858 0.89522 0.90952 0.90147 0.12846 0.14528 0.15770 1.17444 0.81407 0.75744 0.45767 0.87141 0.81756 0.90609 0.14418 0.15655 0.09152 1.17444 0.81408 0.75814 0.45524 0.87027 0.81550 0.90945 0.11570 0.15982 0.09045 1.17465 0.81396 0.79981 0.45942 0.80717 0.90325 0.77295 0.14114 0.09147 0.11827 1.17421 0.81416 0.72806 0.67166 0.89549 0.88198 0.93223 0.13193 0.10715 0.21105 1.17445 0.81408 0.75822 0.46301 0.83821 0.90624 0.84787 0.18755 0.02019 0.17084 1.17443 0.81408 0.75670 0.45734 0.84165 0.90612 0.85113 0.18933 0.01757 0.18307 1.17421 0.81417 0.72889 0.65444 0.91398 0.89169 0.90248 0.16145 0.10498 0.15288 1.17444 0.81412 0.75514 0.47832 0.78531 0.90037 0.90761 0.22518 0.13812 0.02164 1.17443 0.81406 0.75450 0.47292 0.78354 0.90720 0.90759 0.21343 0.12353 0.01817 1.17423 0.81424 0.72721 0.62830 0.87110 0.91407 0.90749 0.07421 0.17153 0.17355 1.17424 0.81435 0.72941 0.66349 0.86543 0.92587 0.92628 0.11807 0.23011 0.23220 0.51910 0.28514 0.52031 0.27230 0.51964 0.29078 0.51785 0.27046 0.51820 0.28083 0.51924 0.29384 0.51954 0.28003 0.51917 0.27964 0.51623 0.26598 0.51587 0.26871 0.51653 0.28136 0.51897 0.26716 0.51109 0.25159 0.51123 0.25364 0.52235 0.24393 0.52176 0.24986 0.52037 0.30308 0.51416 0.27410 0.51676 0.27565 0.52199 0.24646 0.52125 0.23825 0.51505 0.26825 0.51309 0.27650 0.52179 0.26767 0.51795 0.26995 0.51830 0.27507 0.52219 0.22882 0.51498 0.26562 0.51621 0.26925 0.51543 0.26135</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.3472 -1.7043 1.8525</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8551</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-131.6467 -113.5100 -120.1368</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.7380 -10.5722 3.9303</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.8822 8.2545 1.6277 8.7380 -10.5722 3.9303</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">86.9543 -14.6635 -10.9421 -18.6397 -39.0026 69.7447 30.0231 -3.2934 -8.4805 -6.2430</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5967.3496 -4068.1624 -1541.9889 250.9660 -345.1148 -28.9668 57.8022 -30.5815 -3.6706 -1550.1869 -1333.9198 -919.3927 86.9654 25.7401 16.1446</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="O"
                                 id="a1"
                                 x3="-5.496853"
                                 y3="-0.58483"
                                 z3="-1.775607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.527225"
                                 y3="1.958556"
                                 z3="0.826425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.371779"
                                 y3="2.168432"
                                 z3="1.831389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.139083"
                                 y3="0.542791"
                                 z3="0.912984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.2450"
                                 y3="3.587658"
                                 z3="1.809191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.299717"
                                 y3="0.317775"
                                 z3="-0.080602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.953782"
                                 y3="3.961477"
                                 z3="0.474496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.878965"
                                 y3="-1.105524"
                                 z3="0.007278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.101939"
                                 y3="3.032267"
                                 z3="0.135359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.233286"
                                 y3="2.334918"
                                 z3="-1.022764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.01906"
                                 y3="-1.399642"
                                 z3="-0.949726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.38713"
                                 y3="1.4013"
                                 z3="-1.357017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.914558"
                                 y3="0.011897"
                                 z3="-1.755804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.267916"
                                 y3="-1.142682"
                                 z3="-1.134682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.827888"
                                 y3="-2.528504"
                                 z3="-1.560724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.104511"
                                 y3="-3.339812"
                                 z3="-0.492261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.570833"
                                 y3="-2.853674"
                                 z3="0.658901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.84887"
                                 y3="-3.6907"
                                 z3="1.696143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.622228"
                                 y3="-3.246473"
                                 z3="1.906419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.317876"
                                 y3="2.716776"
                                 z3="1.007719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.161002"
                                 y3="2.126402"
                                 z3="-0.206124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.74506"
                                 y3="1.956682"
                                 z3="2.854956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.423999"
                                 y3="1.42385"
                                 z3="1.624615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.341022"
                                 y3="-0.205777"
                                 z3="0.723844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.497664"
                                 y3="0.361628"
                                 z3="1.948926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.981041"
                                 y3="3.67365"
                                 z3="2.63503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.545993"
                                 y3="4.337908"
                                 z3="2.014052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.106689"
                                 y3="1.052826"
                                 z3="0.105121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.953133"
                                 y3="0.505724"
                                 z3="-1.115186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.334963"
                                 y3="5.000045"
                                 z3="0.569661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.223684"
                                 y3="3.971256"
                                 z3="-0.357326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.246495"
                                 y3="-1.326204"
                                 z3="1.034382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.089568"
                                 y3="-1.868754"
                                 z3="-0.174546">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.877912"
                                 y3="2.922772"
                                 z3="0.91155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.454445"
                                 y3="2.435625"
                                 z3="-1.796239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.434329"
                                 y3="-2.440455"
                                 z3="-0.87542">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.963951"
                                 y3="1.835036"
                                 z3="-2.203663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.081915"
                                 y3="1.335545"
                                 z3="-0.498419">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.231007"
                                 y3="-0.03539"
                                 z3="-2.619206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.938314"
                                 y3="-1.09882"
                                 z3="-0.26187">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.184858"
                                 y3="-2.454264"
                                 z3="-2.463074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.720191"
                                 y3="-3.10984"
                                 z3="-1.880901">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.01335"
                                 y3="-4.418516"
                                 z3="-0.699904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.877335"
                                 y3="-4.757582"
                                 z3="1.400896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.380717"
                                 y3="-3.615883"
                                 z3="2.667664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.647333"
                                 y3="-1.774884"
                                 z3="0.867914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.200739"
                                 y3="-3.359521"
                                 z3="0.970886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.111528"
                                 y3="-3.85148"
                                 z3="2.69218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.67642"
                                 y3="-2.184484"
                                 z3="2.210785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 30 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.1919999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,18H,2,5,8,11-17H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,16,15,14,13,12,10,9,7,5,3,2,4,6,8,11,1/CRV:3.3,4.3,6.3,7.3,9.3,10.3,18.3,19.1/rA:49O1CCCCCCCC3C3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s9;s1s8;s10;s12;s13;s14;s15;s16;s17;s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s14;s15;s15;s16;s18;s18;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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8.842572 3.863560 3.859248 10.162313 8.566888 2.509949 2.513160 10.052404 8.489952 0.000000 9.774754 6.272934 5.932230 6.973551 5.745022 7.718183 4.555810 8.662938 3.220478 2.153975 9.629641 1.112502 2.150730 3.239443 4.554612 5.758946 5.992102 7.446205 7.984206 7.109979 5.508195 6.912251 5.230301 6.393587 7.820959 5.974212 6.662814 8.430751 7.127265 4.961874 4.686363 9.374956 8.221162 3.473788 2.612341 10.410175 0.000000 9.852505 5.797051 5.094811 6.428168 5.011885 7.463171 4.198487 8.342072 2.683439 2.165898 9.513815 1.106454 2.166976 2.684965 4.199042 5.076330 5.019410 6.366461 6.993361 6.718153 5.310280 5.910213 4.230298 5.768695 7.087233 4.990056 6.061702 8.215682 7.110619 4.702669 4.674701 8.876757 7.861463 2.440681 3.130193 10.244961 1.780804 0.000000 7.793162 5.474714 5.607060 5.648748 6.056517 6.095748 5.213179 6.736124 4.124901 2.857795 7.563849 2.234685 1.102244 2.122519 2.773494 3.931806 4.373161 5.821841 6.239654 6.435941 4.690633 6.541542 4.837838 4.895346 6.586789 6.551823 6.950147 6.983735 5.424960 6.027219 5.019827 7.548042 6.135643 4.651391 2.717763 8.220859 2.583459 3.130984 0.000000 9.569638 6.356418 5.799446 6.403900 6.316086 7.377581 5.920833 7.821915 4.538276 3.908534 8.988781 2.784556 2.124526 1.101435 2.228018 2.904816 3.087442 4.482892 5.487479 7.437106 6.033921 6.401928 4.719438 5.444313 6.960054 6.317750 7.405866 8.335846 7.127044 6.683190 6.285958 8.289938 7.070470 4.321408 4.584343 9.488039 3.518342 2.450043 3.098841 0.000000 7.935747 6.638776 6.807946 6.251126 7.649845 6.590974 7.162862 6.685185 6.071306 5.001311 7.436322 4.187385 2.667329 2.158214 1.110512 2.162119 3.206756 4.540124 5.253551 7.685094 6.105007 7.504819 5.903355 5.257754 7.022892 8.061710 8.581131 7.647148 6.080895 8.092374 7.040433 7.407228 5.779252 6.385995 4.988907 7.782857 4.650867 4.671333 2.424347 3.123642 0.000000 9.557231 7.781621 7.641039 7.448396 8.399418 8.016778 7.950122 8.082678 6.664047 5.709000 8.953567 4.553655 3.226444 2.152001 1.112056 2.142809 3.337058 4.623540 5.763597 8.874223 7.351813 8.248421 6.611193 6.390161 8.085814 8.597227 9.425494 9.084719 7.628360 8.801409 8.042933 8.668813 7.129148 6.700718 5.991073 9.233867 4.961390 4.669428 3.494998 2.590954 1.768036 0.000000 8.500437 7.452006 7.448770 6.667734 8.574464 7.144555 8.527964 6.796720 7.497978 6.764723 7.657074 6.015756 4.642807 3.534693 2.230836 1.102283 2.119175 2.761660 3.887527 8.519852 7.290835 7.803140 6.485573 5.570102 7.086277 8.813092 9.517917 8.248546 7.006179 9.527921 8.585368 7.194150 5.728617 7.565630 6.963733 7.707883 6.721090 6.117906 4.789874 3.862349 2.645084 2.453710 0.000000 8.254230 7.156706 7.050907 6.118071 8.379116 6.738090 8.768469 6.156468 7.986426 7.616843 7.181132 7.199790 6.071488 5.021109 4.188632 2.664597 2.157861 1.107348 2.188080 8.138181 7.357077 7.058881 6.202070 5.108664 6.156077 8.521709 9.226580 7.764043 6.978935 9.803655 8.928115 6.177567 5.153995 7.951705 7.892842 7.098437 8.122971 7.141634 6.347657 5.051823 4.684566 4.644036 2.412230 0.000000 8.731032 6.551386 6.101549 5.723850 7.342876 6.703216 7.899914 6.406545 7.150569 7.053947 7.678175 6.737646 5.922882 4.912849 4.599561 3.253494 2.156905 1.110095 2.174338 7.519147 6.906000 5.967201 5.234708 4.776518 5.601698 7.300554 8.209885 7.646900 7.076711 8.867802 8.249483 6.290926 5.577998 6.933941 7.520147 7.770452 7.753415 6.468168 6.441578 4.632395 5.321699 5.139909 3.519227 1.778081 0.000000 7.709983 4.900828 4.533745 4.439662 5.622224 5.454559 5.791513 5.632825 4.883852 4.561632 6.919929 4.250336 3.417944 2.652614 2.803558 2.123225 1.101511 2.234694 2.897408 5.993116 4.925479 4.857619 3.507284 3.378331 4.786886 5.766556 6.594736 6.456514 5.504375 6.788681 6.045339 5.913226 4.851161 4.856357 4.986312 7.323397 5.275683 4.179573 3.940371 2.642360 3.441798 3.692537 3.095288 3.126252 2.588332 0.000000 5.805061 5.330048 5.655609 4.013961 7.145363 4.362780 7.647573 3.630694 7.242979 6.942176 4.702069 7.009500 5.978040 5.414487 4.830060 3.614674 2.834577 2.199221 1.105747 6.178247 5.610908 5.658567 5.093896 3.166514 4.060238 7.549505 7.795338 5.353774 4.728921 8.744890 7.585079 3.662655 2.664972 7.490402 6.949151 4.709227 7.983433 7.218652 5.976244 5.748071 4.906510 5.693029 3.774039 2.541235 3.099789 3.260857 0.000000 7.061388 6.116402 6.125972 4.850879 7.613187 5.464356 8.380091 4.733675 8.015590 7.953623 5.877397 8.014089 7.135798 6.415761 5.946130 4.554709 3.510684 2.204791 1.105834 6.887283 6.643620 5.821988 5.597022 4.149478 4.497119 7.810870 8.236854 6.302069 6.072295 9.425492 8.501617 4.353542 4.007737 8.060817 8.139890 5.779738 9.059042 8.003562 7.344788 6.465637 6.276546 6.693923 4.646786 2.538507 2.503476 3.905318 1.792438 0.000000 6.456532 4.450293 4.380026 3.355846 5.859003 4.288759 6.591289 4.034340 6.264277 6.272737 5.428014 6.488412 5.783860 5.275916 5.159729 4.046581 2.811815 2.204552 1.106072 5.306986 4.965885 4.191530 3.817669 2.562806 3.141368 6.102859 6.526662 5.165341 4.845897 7.639136 6.730418 3.855646 3.407752 6.356521 6.476282 5.676961 7.561543 6.509389 6.033287 5.346817 5.486771 6.076871 4.549491 3.113023 2.547440 2.714940 1.786889 1.788836 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2574978 0.2008806 0.1400062</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= 245 245 245 245 246 MxSgAt= 49 MxSgA2= 49.</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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= 15225 NPrTT= 75180 LenC2= 13289 LenP2D= 40349.</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= 250 RedAO= T EigKep= 1.66D-03 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 245 245 245 245 245 MxSgAt= 49 MxSgA2= 49.</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">-777.452160361522</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.638201145885</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.186040784363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.857890984825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.219689838939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.961293597937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.896597386888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.860811563621</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.899517965684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.966278916301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.105467352680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.966870088327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000591172026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.966947973713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077885386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.966950454415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002480701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.967034167637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083713222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.967034308805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000141169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.967034399064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.967034549002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000149938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.967034558881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.967034560112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.967034560168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.967034560187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</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">-777.967034560</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.747522495783e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.552399177409e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.627040403359e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=500326648.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209148 IEndB=      209148 NGot=   939524096 MDV=   447103949</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103949 LenY=   447041008</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  31375 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">5.30012072e-01 -6.70524531e-01 7.28848971e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="49">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="49">8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014785134 0.030123495 -0.025604218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004707219 0.001314468 0.002073829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000410592 -0.002283312 -0.001703934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002240689 0.003160128 -0.002830742</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003756825 0.001308805 0.007067774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004416161 -0.000249776 0.004476364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002934571 0.000652446 -0.001345561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000552651 0.008278883 -0.007007383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009079771 0.005523505 0.003189427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005232329 -0.002439806 -0.003448454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009700563 -0.020090663 0.019550686</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000738241 0.001242790 -0.005273575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003219434 0.005110353 -0.001001073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002892530 -0.009038796 -0.000147076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001337432 0.002068249 0.004281234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002996842 -0.002920742 -0.007347667</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002385672 0.002039825 0.006619448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006309501 -0.001741522 -0.001081594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009236932 -0.000272032 0.005470812</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006185918 0.006155552 0.000743594</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002018316 0.001911696 -0.007503564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002504997 -0.001822633 0.007566358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005748305 -0.005602803 -0.002438739</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006069176 -0.005965565 -0.000848463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002003585 -0.002442351 0.008440780</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005321505 0.000359869 0.005502212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005330617 0.006017344 0.002656772</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004373620 0.004149510 -0.000199343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000512443 0.001798107 -0.005612857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000964054 0.008861160 0.002905325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002975370 -0.000770070 -0.006425245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002006936 -0.006092164 0.008573546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005382274 -0.009171154 0.001613543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006749054 -0.001494873 0.006808229</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006757703 0.000151894 -0.005810497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005266355 -0.011277818 -0.001571540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005132172 0.003972634 -0.008549270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002993569 -0.000775923 0.004689585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007199506 0.000369646 -0.005555191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005282574 -0.000489951 0.006832519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003514975 0.001827936 -0.007567554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005552259 -0.007698502 -0.004850184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001462693 -0.009563260 -0.001390701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001649860 -0.006510304 -0.001402808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001606084 0.001159283 0.007497618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002181259 0.009441168 -0.000320928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001788221 -0.001282939 -0.005827308</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005094421 -0.003468486 0.005854054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002542013 0.006466701 0.000251760</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.030123495</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006319800</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">-777.979619206218</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.979634211678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015005460</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.979634140174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000071504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.979634249434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000109260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.979634261624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.979634263020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.979634263250</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.979634263249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</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">-777.979634263</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">7.736263974041e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.522947237683e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.612928313470e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=500326648.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209148 IEndB=      209148 NGot=   939524096 MDV=   447103949</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103949 LenY=   447041008</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  31375 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                     <array dataType="xsd:string" dictRef="x:label" size="250">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="250">-18.765543 -9.987983 -9.909928 -9.900645 -9.899787 -9.898404 -9.896620 -9.896397 -9.896171 -9.896130 -9.894221 -9.892300 -9.892002 -9.891820 -9.889465 -9.888671 -9.886039 -9.884166 -9.883346 -0.956113 -0.740372 -0.734166 -0.726345 -0.713873 -0.697651 -0.680438 -0.658515 -0.634650 -0.612507 -0.588311 -0.564569 -0.541052 -0.526414 -0.506825 -0.498784 -0.495323 -0.485533 -0.472887 -0.430144 -0.423484 -0.412244 -0.410229 -0.405012 -0.401197 -0.392692 -0.384743 -0.380361 -0.375017 -0.370280 -0.364571 -0.355558 -0.349381 -0.342727 -0.334058 -0.330742 -0.325819 -0.322412 -0.318143 -0.308535 -0.305584 -0.301108 -0.296272 -0.293168 -0.290343 -0.285474 -0.281235 -0.273492 -0.270915 -0.265223 -0.215330 -0.207362 -0.204249 -0.203275 -0.072703 -0.022266 -0.011221 -0.000545 0.066887 0.077867 0.083348 0.090801 0.096942 0.101015 0.101911 0.106043 0.117552 0.118629 0.124657 0.127367 0.131011 0.133027 0.134739 0.143312 0.146371 0.151752 0.155085 0.159121 0.162543 0.164975 0.166470 0.171374 0.174457 0.176182 0.182957 0.183440 0.187808 0.189642 0.190695 0.195660 0.205185 0.206548 0.211822 0.212303 0.217657 0.225613 0.234971 0.238520 0.243221 0.246360 0.258121 0.259534 0.265176 0.266016 0.275541 0.282252 0.284811 0.292536 0.295614 0.297209 0.304862 0.311529 0.317081 0.319242 0.326487 0.326945 0.335233 0.337445 0.350302 0.354762 0.356297 0.360306 0.366376 0.367387 0.375818 0.386458 0.388480 0.400102 0.402113 0.412587 0.418982 0.422193 0.429549 0.437683 0.441971 0.447623 0.451720 0.454728 0.467571 0.469482 0.481236 0.497928 0.503102 0.505837 0.512748 0.524808 0.532282 0.538448 0.543054 0.559809 0.566597 0.582743 0.592669 0.610386 0.615354 0.630272 0.637209 0.656833 0.659284 0.688195 0.717776 0.731173 0.767445 0.790849 0.816367 0.840521 0.847441 0.865098 0.880276 0.888151 0.893035 0.909687 0.916618 0.951558 0.957345 0.960026 0.975153 0.989304 1.000172 1.003661 1.021408 1.024474 1.048120 1.059342 1.068728 1.081913 1.100225 1.107212 1.110219 1.127295 1.130291 1.136241 1.145567 1.160001 1.173598 1.186593 1.206351 1.219309 1.237199 1.248092 1.270791 1.291671 1.307000 1.334815 1.346324 1.360702 1.379174 1.389922 1.403000 1.427032 1.536352 1.620530 22.382985 22.423236 22.429255 22.468019 22.518943 22.565158 22.569730 22.606308 22.623860 22.639773 22.659546 22.662421 22.671017 22.682994 22.699279 22.711689 22.730279 22.754582 41.494880</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="250">29.117663 15.956831 15.955745 15.957327 15.957212 15.956395 15.956670 15.958378 15.956985 15.956466 15.956807 15.956588 15.958056 15.957854 15.958630 15.957819 15.957816 15.958073 15.958064 2.682783 1.418400 1.371144 1.420916 1.413994 1.433781 1.422442 1.506649 1.488962 1.491011 1.485611 1.470346 1.441567 1.362392 1.263099 1.250928 1.358902 1.216717 1.176237 0.852516 1.256646 1.011364 1.057428 0.965959 1.011032 1.131618 1.147101 1.044538 1.375115 1.405155 1.174816 1.308892 1.224947 1.190494 1.268617 1.365527 1.180996 1.214292 1.394284 1.239620 1.309360 1.243701 1.111227 1.192077 1.201440 1.222699 1.167934 1.267123 1.134536 1.336915 1.182973 1.195878 1.235748 2.165373 1.996741 1.354899 1.346143 1.445891 1.065591 0.977381 0.939489 1.003517 0.932968 0.973365 1.069324 1.080779 1.059005 1.106639 1.212471 1.153879 1.129970 1.182948 0.945535 1.018250 1.192088 1.153287 1.265949 1.105728 1.103314 1.164465 1.234656 1.237566 1.153761 1.222216 1.128240 1.186398 1.262866 1.161597 1.140281 1.355017 1.314320 1.195950 1.263944 1.319565 1.293528 1.211137 1.408662 1.357696 1.524587 1.417641 1.388654 1.206470 1.320864 1.329551 1.370043 1.204949 1.201271 1.452623 1.372237 1.354215 1.286486 1.484065 1.470046 1.521609 1.357963 1.547835 1.664720 1.624381 1.316044 1.597026 1.671187 1.326439 1.688567 1.435842 1.774868 1.661007 1.461925 1.912427 1.771422 2.031003 1.675918 2.045278 1.704424 1.944551 1.949453 1.880995 2.134723 1.798335 2.016331 2.343383 2.089073 1.856726 2.131008 2.310126 2.870137 1.742627 1.958120 1.982027 1.883490 2.139492 1.954778 1.945272 2.194244 2.736279 2.618668 2.524611 2.284265 1.944629 2.307721 2.073692 2.215821 2.502377 2.308282 2.278384 2.859566 2.818590 3.043439 2.696028 2.877388 2.737786 2.920334 2.999351 2.959044 2.989957 3.073938 3.064124 2.964604 3.012520 2.925100 3.064151 3.028214 2.674080 2.756994 2.798894 2.608234 2.610796 2.607715 2.613582 2.669538 2.604050 2.616901 2.614508 2.704750 2.580668 2.712638 2.618025 2.669072 2.722809 2.708571 2.801916 2.644505 2.708906 2.654852 2.742224 2.804363 2.785901 2.765767 2.719637 2.766731 2.795284 2.961447 4.831463 57.405215 57.407126 57.403267 57.396763 57.412657 57.408858 57.415155 57.408783 57.404065 57.395400 57.389139 57.384599 57.382174 57.376480 57.376173 57.385445 57.390948 57.397726 105.848179</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.736263974041D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6181.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue May  2 16:12:58 2017</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="49">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="49">O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="49">-0.177856 -0.388271 -0.372947 -0.377025 -0.416309 -0.373929 -0.475573 -0.465955 -0.190936 -0.163095 -0.082088 -0.547914 -0.180661 -0.191409 -0.499180 -0.200249 -0.169367 -0.455925 -0.679440 0.195761 0.207388 0.189581 0.211685 0.200974 0.186913 0.200428 0.201193 0.217791 0.215413 0.202107 0.213866 0.237320 0.235124 0.233725 0.228384 0.176556 0.211748 0.207590 0.231551 0.240499 0.216707 0.210416 0.210538 0.212099 0.206632 0.248989 0.219396 0.214532 0.223224</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-9.89840 -9.89662 -9.89640 -9.89617 -9.89613 -9.89422 -9.89230 -9.89200 -9.89182 -9.88947 -9.88867 -9.88604 -9.88417 -9.88335 -0.95611 -0.74037 -0.73417 -0.72635 -0.71387 -0.69765 -0.68044 -0.65851 -0.63465 -0.61251 -0.58831 -0.56457 -0.54105 -0.52641 -0.50682 -0.49878 -0.49532 -0.48553 -0.47289 -0.43014 -0.42348 -0.41224 -0.41023 -0.40501 -0.40120 -0.39269 -0.38474 -0.38036 -0.37502 -0.37028 -0.36457 -0.35556 -0.34938 -0.34273 -0.33406 -0.33074 -0.32582 -0.32241 -0.31814 -0.30853 -0.30558 -0.30111 -0.29627 -0.29317 -0.29034 -0.28547 -0.28123 -0.27349 -0.27091 -0.26522 -0.21533 -0.20736 -0.20425 -0.20328</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="177">-0.07270 -0.02227 -0.01122 -0.00055 0.06689 0.07787 0.08335 0.09080 0.09694 0.10101 0.10191 0.10604 0.11755 0.11863 0.12466 0.12737 0.13101 0.13303 0.13474 0.14331 0.14637 0.15175 0.15508 0.15912 0.16254 0.16497 0.16647 0.17137 0.17446 0.17618 0.18296 0.18344 0.18781 0.18964 0.19070 0.19566 0.20518 0.20655 0.21182 0.21230 0.21766 0.22561 0.23497 0.23852 0.24322 0.24636 0.25812 0.25953 0.26518 0.26602 0.27554 0.28225 0.28481 0.29254 0.29561 0.29721 0.30486 0.31153 0.31708 0.31924 0.32649 0.32694 0.33523 0.33745 0.35030 0.35476 0.35630 0.36031 0.36638 0.36739 0.37582 0.38646 0.38848 0.40010 0.40211 0.41259 0.41898 0.42219 0.42955 0.43768 0.44197 0.44762 0.45172 0.45473 0.46757 0.46948 0.48124 0.49793 0.50310 0.50584 0.51275 0.52481 0.53228 0.53845 0.54305 0.55981 0.56660 0.58274 0.59267 0.61039 0.61535 0.63027 0.63721 0.65683 0.65928 0.68819 0.71778 0.73117 0.76744 0.79085 0.81637 0.84052 0.84744 0.86510 0.88028 0.88815 0.89304 0.90969 0.91662 0.95156 0.95735 0.96003 0.97515 0.98930 1.00017 1.00366 1.02141 1.02447 1.04812 1.05934 1.06873 1.08191 1.10023 1.10721 1.11022 1.12729 1.13029 1.13624 1.14557 1.16000 1.17360 1.18659 1.20635 1.21931 1.23720 1.24809 1.27079 1.29167 1.30700 1.33482 1.34632 1.36070 1.37917 1.38992 1.40300 1.42703 1.53635 1.62053 22.38299 22.42324 22.42925 22.46802 22.51894 22.56516 22.56973 22.60631 22.62386 22.63977 22.65955 22.66242 22.67102 22.68299 22.69928 22.71169 22.73028 22.75458 41.49488</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="250">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                        z3="0.1051208"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.95313277"
                        y3="0.50572356"
                        z3="-1.11518554"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.33496273"
                        y3="5.00004455"
                        z3="0.56966103"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.22368355"
                        y3="3.97125632"
                        z3="-0.35732631"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.24649517"
                        y3="-1.32620423"
                        z3="1.0343817"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.089568"
                        y3="-1.86875412"
                        z3="-0.17454568"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.87791248"
                        y3="2.92277193"
                        z3="0.91154979"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.45444526"
                        y3="2.43562512"
                        z3="-1.79623852"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.43432943"
                        y3="-2.44045505"
                        z3="-0.87541969"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.96395132"
                        y3="1.83503578"
                        z3="-2.20366324"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.08191511"
                        y3="1.33554529"
                        z3="-0.49841909"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.23100729"
                        y3="-0.03538969"
                        z3="-2.61920595"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.93831421"
                        y3="-1.09882028"
                        z3="-0.26186976"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.18485806"
                        y3="-2.45426403"
                        z3="-2.46307439"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.72019071"
                        y3="-3.10984042"
                        z3="-1.88090102"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.01334966"
                        y3="-4.41851582"
                        z3="-0.69990365"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.87733542"
                        y3="-4.75758239"
                        z3="1.40089552"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.38071657"
                        y3="-3.61588288"
                        z3="2.66766438"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.64733318"
                        y3="-1.77488437"
                        z3="0.86791425"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.20073881"
                        y3="-3.35952105"
                        z3="0.97088626"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.11152831"
                        y3="-3.85148013"
                        z3="2.69218001"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.67641953"
                        y3="-2.18448425"
                        z3="2.21078516"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.1919999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,18H,2,5,8,11-17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,16,15,14,13,12,10,9,7,5,3,2,4,6,8,11,1/CRV:3.3,4.3,6.3,7.3,9.3,10.3,18.3,19.1/rA:49O1CCCCCCCC3C3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s9;s1s8;s10;s12;s13;s14;s15;s16;s17;s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s14;s15;s15;s16;s18;s18;s17;s19;s19;s19;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000033532</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-May-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">141</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H30O)]</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">#pfreq=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="O"
                        id="a1"
                        x3="-5.49685"
                        y3="-0.58483"
                        z3="-1.77561"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.52723"
                        y3="1.95856"
                        z3="0.82643"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.37178"
                        y3="2.16843"
                        z3="1.83139"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.13908"
                        y3="0.54279"
                        z3="0.91298"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.2450"
                        y3="3.58766"
                        z3="1.80919"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-3.29972"
                        y3="0.31778"
                        z3="-0.0806"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.95378"
                        y3="3.96148"
                        z3="0.4745"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.87897"
                        y3="-1.10552"
                        z3="0.00728"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.10194"
                        y3="3.03227"
                        z3="0.13536"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.23329"
                        y3="2.33492"
                        z3="-1.02276"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-5.01906"
                        y3="-1.39964"
                        z3="-0.94973"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.38713"
                        y3="1.4013"
                        z3="-1.35702"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.91456"
                        y3="0.0119"
                        z3="-1.7558"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.26792"
                        y3="-1.14268"
                        z3="-1.13468"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.82789"
                        y3="-2.5285"
                        z3="-1.56072"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.10451"
                        y3="-3.33981"
                        z3="-0.49226"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.57083"
                        y3="-2.85367"
                        z3="0.6589"/>
                  <atom elementType="C"
                        id="a18"
                        x3="0.84887"
                        y3="-3.6907"
                        z3="1.69614"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.62223"
                        y3="-3.24647"
                        z3="1.90642"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.31788"
                        y3="2.71678"
                        z3="1.00772"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.1610"
                        y3="2.1264"
                        z3="-0.20612"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.74506"
                        y3="1.95668"
                        z3="2.85496"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.4240"
                        y3="1.42385"
                        z3="1.62462"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.34102"
                        y3="-0.20578"
                        z3="0.72384"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.49766"
                        y3="0.36163"
                        z3="1.94893"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.98104"
                        y3="3.67365"
                        z3="2.63503"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.54599"
                        y3="4.33791"
                        z3="2.01405"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.10669"
                        y3="1.05283"
                        z3="0.10512"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.95313"
                        y3="0.50572"
                        z3="-1.11519"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.33496"
                        y3="5.00005"
                        z3="0.56966"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.22368"
                        y3="3.97126"
                        z3="-0.35733"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.2465"
                        y3="-1.3262"
                        z3="1.03438"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.08957"
                        y3="-1.86875"
                        z3="-0.17455"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.87791"
                        y3="2.92277"
                        z3="0.91155"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.45445"
                        y3="2.43562"
                        z3="-1.79624"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.43433"
                        y3="-2.44046"
                        z3="-0.87542"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.96395"
                        y3="1.83504"
                        z3="-2.20366"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.08192"
                        y3="1.33555"
                        z3="-0.49842"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.23101"
                        y3="-0.03539"
                        z3="-2.61921"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.93831"
                        y3="-1.09882"
                        z3="-0.26187"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.18486"
                        y3="-2.45426"
                        z3="-2.46307"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.72019"
                        y3="-3.10984"
                        z3="-1.8809"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.01335"
                        y3="-4.41852"
                        z3="-0.6999"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.87734"
                        y3="-4.75758"
                        z3="1.4009"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.38072"
                        y3="-3.61588"
                        z3="2.66766"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.64733"
                        y3="-1.77488"
                        z3="0.86791"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.20074"
                        y3="-3.35952"
                        z3="0.97089"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.11153"
                        y3="-3.85148"
                        z3="2.69218"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.67642"
                        y3="-2.18448"
                        z3="2.21079"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
               </bondArray>
               <formula concise="C 18 H 30 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.1919999999999</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/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,18H,2,5,8,11-17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,16,15,14,13,12,10,9,7,5,3,2,4,6,8,11,1/CRV:3.3,4.3,6.3,7.3,9.3,10.3,18.3,19.1/rA:49O1CCCCCCCC3C3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s9;s1s8;s10;s12;s13;s14;s15;s16;s17;s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s14;s15;s15;s16;s18;s18;s17;s19;s19;s19;/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-27298.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=000033532-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000033532</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="49">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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="49">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000381 0.000075 0.061685 0.024694</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">-2.681237e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1358.4128894789</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">576</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">250</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">73</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">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">49</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="O"
                                 id="a1"
                                 x3="-5.496853"
                                 y3="-0.58483"
                                 z3="-1.775607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.527225"
                                 y3="1.958556"
                                 z3="0.826425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.371779"
                                 y3="2.168432"
                                 z3="1.831389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.139083"
                                 y3="0.542791"
                                 z3="0.912984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.2450"
                                 y3="3.587658"
                                 z3="1.809191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.299717"
                                 y3="0.317775"
                                 z3="-0.080602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.953782"
                                 y3="3.961477"
                                 z3="0.474496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.878965"
                                 y3="-1.105524"
                                 z3="0.007278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.101939"
                                 y3="3.032267"
                                 z3="0.135359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.233286"
                                 y3="2.334918"
                                 z3="-1.022764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.01906"
                                 y3="-1.399642"
                                 z3="-0.949726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.38713"
                                 y3="1.4013"
                                 z3="-1.357017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.914558"
                                 y3="0.011897"
                                 z3="-1.755804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.267916"
                                 y3="-1.142682"
                                 z3="-1.134682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.827888"
                                 y3="-2.528504"
                                 z3="-1.560724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.104511"
                                 y3="-3.339812"
                                 z3="-0.492261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.570833"
                                 y3="-2.853674"
                                 z3="0.658901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.84887"
                                 y3="-3.6907"
                                 z3="1.696143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.622228"
                                 y3="-3.246473"
                                 z3="1.906419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.317876"
                                 y3="2.716776"
                                 z3="1.007719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.161002"
                                 y3="2.126402"
                                 z3="-0.206124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.74506"
                                 y3="1.956682"
                                 z3="2.854956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.423999"
                                 y3="1.42385"
                                 z3="1.624615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.341022"
                                 y3="-0.205777"
                                 z3="0.723844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.497664"
                                 y3="0.361628"
                                 z3="1.948926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.981041"
                                 y3="3.67365"
                                 z3="2.63503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.545993"
                                 y3="4.337908"
                                 z3="2.014052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.106689"
                                 y3="1.052826"
                                 z3="0.105121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.953133"
                                 y3="0.505724"
                                 z3="-1.115186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.334963"
                                 y3="5.000045"
                                 z3="0.569661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.223684"
                                 y3="3.971256"
                                 z3="-0.357326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.246495"
                                 y3="-1.326204"
                                 z3="1.034382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.089568"
                                 y3="-1.868754"
                                 z3="-0.174546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="2.877912"
                                 y3="2.922772"
                                 z3="0.91155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.454445"
                                 y3="2.435625"
                                 z3="-1.796239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-5.434329"
                                 y3="-2.440455"
                                 z3="-0.87542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.963951"
                                 y3="1.835036"
                                 z3="-2.203663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="4.081915"
                                 y3="1.335545"
                                 z3="-0.498419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.231007"
                                 y3="-0.03539"
                                 z3="-2.619206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.938314"
                                 y3="-1.09882"
                                 z3="-0.26187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.184858"
                                 y3="-2.454264"
                                 z3="-2.463074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.720191"
                                 y3="-3.10984"
                                 z3="-1.880901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.01335"
                                 y3="-4.418516"
                                 z3="-0.699904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.877335"
                                 y3="-4.757582"
                                 z3="1.400896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.380717"
                                 y3="-3.615883"
                                 z3="2.667664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.647333"
                                 y3="-1.774884"
                                 z3="0.867914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.200739"
                                 y3="-3.359521"
                                 z3="0.970886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.111528"
                                 y3="-3.85148"
                                 z3="2.69218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-0.67642"
                                 y3="-2.184484"
                                 z3="2.210785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 30 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.1919999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,18H,2,5,8,11-17H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,16,15,14,13,12,10,9,7,5,3,2,4,6,8,11,1/CRV:3.3,4.3,6.3,7.3,9.3,10.3,18.3,19.1/rA:49O1CCCCCCCC3C3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s9;s1s8;s10;s12;s13;s14;s15;s16;s17;s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s14;s15;s15;s16;s18;s18;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1225">0.000000 5.384917 0.000000 6.845236 1.545657 0.000000 4.446872 1.544750 2.570903 0.000000 7.951686 2.600112 1.547615 3.969667 0.000000 2.918072 2.580036 3.956446 1.544318 5.179621 0.000000 8.206251 3.207950 2.610226 4.630929 1.556767 5.628228 0.000000 2.463202 3.948451 5.132886 2.562115 6.502302 1.539166 7.017709 0.000000 8.629995 3.847240 3.121219 4.978801 2.560936 6.049214 1.515490 7.273853 0.000000 8.297394 4.207445 3.867851 5.106511 3.680028 5.964114 2.554332 7.089234 1.358233 0.000000 1.254705 5.159953 6.485597 3.941700 7.758551 2.580899 8.151371 1.517293 8.457414 8.157745 0.000000 9.112908 5.406370 4.988369 6.035642 4.967697 6.893271 3.978709 7.806510 2.557138 1.521422 8.869904 0.000000 8.432574 5.494254 5.321523 5.739649 5.711549 6.443375 4.941464 7.106971 3.655063 2.529408 8.098426 1.520788 0.000000 8.805859 6.037963 5.745297 6.022408 6.338811 6.810126 5.830704 7.237635 4.516935 3.629971 8.293022 2.556460 1.357832 0.000000 8.551337 6.693220 6.618573 6.342151 7.445473 6.916618 7.055087 7.033163 5.858829 4.929080 7.951241 3.974620 2.549354 1.515137 0.000000 8.186430 6.557526 6.470867 5.920930 7.532881 6.538584 7.454369 6.406525 6.402914 5.700928 7.397216 4.987089 3.672420 2.567800 1.524175 0.000000 7.811957 5.725695 5.510900 5.036269 6.676208 5.858943 6.845512 5.760290 5.932999 5.494391 6.937476 5.046550 3.980941 3.004085 2.571509 1.358792 0.000000 7.871955 6.190019 5.986460 5.240577 7.304241 6.036180 7.749790 5.646930 7.014593 6.754046 6.832435 6.457013 5.467379 4.511956 3.984268 2.547326 1.515821 0.000000 6.663605 5.392377 5.421213 4.200748 6.889621 4.880683 7.515900 4.335520 7.069676 6.919971 5.558820 6.951745 6.044643 5.367257 4.943669 3.632834 2.553450 1.551026 0.000000 5.362220 1.110358 2.183210 2.183381 2.822964 2.811345 3.540813 4.248277 4.516117 4.998175 5.298385 6.314234 6.506289 7.119436 7.783877 7.647856 6.802473 7.180387 6.264441 0.000000 5.349174 1.108354 2.185429 2.171835 2.858952 2.803746 2.881502 4.228263 3.403526 3.497366 5.279256 4.747192 4.845908 5.582512 6.278084 6.373770 5.745637 6.441807 5.798353 1.777727 0.000000 7.104994 2.174103 1.109895 2.777345 2.175759 4.222534 3.545681 5.225680 4.081482 4.904113 6.633822 5.926564 6.199524 6.451918 7.237478 6.883078 5.772828 5.981336 5.290334 2.542396 3.093869 0.000000 7.117078 2.174924 1.109243 2.802155 2.179031 4.242314 2.836017 5.246810 2.760502 3.333494 6.650280 4.203663 4.429868 4.721088 5.616598 5.477021 4.532664 5.132665 4.794363 3.093557 2.521391 1.778861 0.000000 4.864347 2.174749 2.793377 1.110419 4.252481 2.181221 4.763854 2.786425 4.762901 4.720323 4.213563 5.410000 4.930111 5.057096 5.290947 4.813812 3.936302 4.229147 3.340805 3.094535 2.517202 3.094033 2.565613 0.000000 4.874737 2.179894 2.792444 1.111115 4.236626 2.182704 5.200513 2.798307 5.619403 5.925091 4.226310 6.829420 6.568065 6.709210 7.002286 6.390623 5.343688 5.261611 4.066628 2.542620 3.089552 2.537067 3.125637 1.777806 0.000000 8.919164 3.536099 2.177531 4.743722 1.109577 6.079592 2.179792 7.305152 2.813564 4.091427 8.636549 5.185487 6.035424 6.529746 7.712452 7.760849 6.845356 7.425135 7.140690 3.800869 3.880010 2.444539 2.528405 4.908621 4.851970 0.000000 7.943921 2.834535 2.184111 4.260657 1.109285 5.303965 2.182031 6.690799 3.499390 4.578058 7.855685 5.954597 6.700866 7.382228 8.444508 8.500245 7.618152 8.155075 7.585528 2.603909 3.193458 2.533177 3.095849 4.789758 4.429906 1.777269 0.000000 2.855103 2.827412 4.263113 2.187293 5.316618 1.107247 5.848509 2.172535 6.516607 6.565909 2.821298 7.643076 7.337880 7.793726 7.980559 7.630933 6.913875 7.042014 5.819804 2.604470 3.150637 4.436113 4.793084 3.100938 2.542899 6.257328 5.207143 0.000000 2.845343 2.813146 4.255619 2.185755 5.317739 1.107163 5.452825 2.170993 5.788008 5.500312 2.815289 6.407767 5.923179 6.435765 6.544100 6.384038 5.907555 6.322086 5.351841 3.130340 2.581613 4.768951 4.444602 2.546992 3.101129 6.291073 5.502008 1.766115 0.000000 9.130434 4.184340 3.538779 5.661623 2.172393 6.620178 1.110396 8.048558 2.156159 3.231981 9.145389 4.568856 5.725778 6.661395 7.965326 8.442340 7.857767 8.776918 8.580360 4.329947 3.884522 4.337180 3.838223 5.855361 6.173031 2.479987 2.462252 6.738539 6.436257 0.000000 7.449428 2.918546 2.897451 4.353243 2.200318 5.083193 1.106827 6.537458 2.156915 2.675614 7.528868 4.196599 4.987291 6.001999 7.104711 7.550327 7.030448 7.956957 7.611552 3.145885 2.311645 3.913532 3.233805 4.589645 5.074835 3.101025 2.519974 5.242444 4.761978 1.775571 0.000000 3.163711 4.269347 5.278364 2.819409 6.702231 2.200510 7.437468 1.112978 7.752879 7.721608 2.130477 8.451645 7.801047 7.823356 7.630662 6.835242 6.026231 5.656104 4.193232 4.479505 4.793705 5.133408 5.452035 3.129467 2.596840 7.408627 6.836346 2.557901 3.106346 8.449264 7.069826 0.000000 3.163365 4.253370 5.263936 2.810995 6.695296 2.198613 7.124713 1.112981 7.146173 6.835430 2.131645 7.351130 6.487430 6.470444 6.113350 5.407718 4.835705 4.725490 3.509457 4.797952 4.436399 5.413738 5.140367 2.574881 3.135935 7.428446 7.055664 3.106184 2.557648 8.204311 6.716901 1.759076 0.000000 9.468937 4.510232 3.460581 5.552887 2.860080 6.777424 2.229843 7.918350 1.102994 2.121953 9.192920 2.778592 3.948330 4.568050 5.985904 6.464425 5.927868 6.962084 7.162425 5.200759 4.265704 4.223279 2.962586 5.255707 6.044206 2.670640 3.865391 7.275416 6.629545 2.610104 3.123186 8.296147 7.729757 0.000000 7.579190 3.999540 4.070156 4.882228 3.973545 5.480032 2.781209 6.651141 2.122805 1.102270 7.571798 2.235624 2.829845 4.065786 5.156005 5.956393 5.832490 7.077804 7.092847 4.708676 3.076467 5.167284 3.713186 4.598093 5.826396 4.625253 4.705183 6.037675 4.859536 3.491133 2.437910 7.393544 6.465727 3.097691 0.000000 2.063393 6.124789 7.361934 4.791325 8.706323 3.577169 9.144122 2.231671 9.368441 9.034280 1.123059 9.633751 8.746029 8.802301 8.291057 7.601958 7.183118 6.903234 5.616459 6.313123 6.290108 7.432346 7.450036 4.930172 4.944957 9.532183 8.842572 3.863561 3.859248 10.162313 8.566888 2.509950 2.513159 10.052403 8.489951 0.000000 9.774753 6.272934 5.932230 6.973551 5.745022 7.718183 4.555810 8.662937 3.220477 2.153974 9.629641 1.112501 2.150730 3.239443 4.554612 5.758947 5.992102 7.446205 7.984206 7.109978 5.508194 6.912251 5.230301 6.393587 7.820959 5.974212 6.662813 8.430751 7.127265 4.961873 4.686362 9.374956 8.221162 3.473788 2.612340 10.410174 0.000000 9.852505 5.797051 5.094811 6.428167 5.011885 7.463171 4.198488 8.342072 2.683439 2.165898 9.513815 1.106454 2.166976 2.684964 4.199042 5.076330 5.019410 6.366461 6.993361 6.718153 5.310280 5.910213 4.230298 5.768695 7.087233 4.990056 6.061702 8.215682 7.110619 4.702670 4.674701 8.876756 7.861463 2.440681 3.130194 10.244960 1.780804 0.000000 7.793161 5.474715 5.607060 5.648747 6.056517 6.095748 5.213180 6.736124 4.124901 2.857795 7.563849 2.234686 1.102244 2.122519 2.773494 3.931806 4.373161 5.821841 6.239654 6.435941 4.690633 6.541542 4.837838 4.895345 6.586788 6.551823 6.950147 6.983736 5.424960 6.027219 5.019827 7.548042 6.135642 4.651392 2.717763 8.220858 2.583460 3.130984 0.000000 9.569637 6.356418 5.799446 6.403899 6.316086 7.377580 5.920834 7.821914 4.538275 3.908534 8.988781 2.784556 2.124525 1.101435 2.228018 2.904816 3.087442 4.482892 5.487480 7.437106 6.033920 6.401929 4.719438 5.444313 6.960053 6.317750 7.405865 8.335846 7.127044 6.683190 6.285957 8.289938 7.070470 4.321408 4.584342 9.488038 3.518342 2.450043 3.098841 0.000000 7.935747 6.638776 6.807946 6.251126 7.649844 6.590974 7.162862 6.685184 6.071306 5.001310 7.436322 4.187385 2.667329 2.158214 1.110511 2.162118 3.206756 4.540124 5.253551 7.685094 6.105006 7.504819 5.903354 5.257753 7.022891 8.061710 8.581131 7.647148 6.080895 8.092375 7.040432 7.407228 5.779252 6.385995 4.988906 7.782856 4.650867 4.671332 2.424347 3.123641 0.000000 9.557231 7.781621 7.641039 7.448396 8.399417 8.016778 7.950122 8.082677 6.664047 5.708999 8.953568 4.553654 3.226443 2.152000 1.112056 2.142809 3.337058 4.623540 5.763598 8.874223 7.351813 8.248421 6.611193 6.390161 8.085814 8.597227 9.425494 9.084719 7.628360 8.801409 8.042932 8.668813 7.129149 6.700718 5.991073 9.233867 4.961390 4.669427 3.494997 2.590954 1.768036 0.000000 8.500437 7.452006 7.448770 6.667734 8.574465 7.144555 8.527965 6.796720 7.497978 6.764723 7.657075 6.015757 4.642807 3.534693 2.230836 1.102283 2.119175 2.761661 3.887528 8.519853 7.290835 7.803141 6.485574 5.570102 7.086277 8.813092 9.517918 8.248547 7.006180 9.527922 8.585368 7.194150 5.728618 7.565630 6.963733 7.707883 6.721090 6.117906 4.789874 3.862349 2.645084 2.453710 0.000000 8.254229 7.156706 7.050906 6.118071 8.379116 6.738089 8.768469 6.156467 7.986425 7.616842 7.181132 7.199790 6.071488 5.021109 4.188632 2.664597 2.157860 1.107347 2.188080 8.138181 7.357076 7.058881 6.202069 5.108663 6.156076 8.521708 9.226579 7.764043 6.978936 9.803655 8.928114 6.177566 5.153995 7.951705 7.892842 7.098436 8.122971 7.141633 6.347657 5.051824 4.684566 4.644037 2.412231 0.000000 8.731031 6.551386 6.101549 5.723850 7.342876 6.703215 7.899914 6.406544 7.150568 7.053947 7.678176 6.737646 5.922881 4.912848 4.599561 3.253493 2.156904 1.110095 2.174338 7.519147 6.906000 5.967201 5.234708 4.776518 5.601698 7.300555 8.209885 7.646901 7.076712 8.867803 8.249483 6.290926 5.577998 6.933941 7.520147 7.770452 7.753415 6.468168 6.441577 4.632394 5.321698 5.139909 3.519227 1.778081 0.000000 7.709982 4.900828 4.533744 4.439662 5.622223 5.454558 5.791513 5.632824 4.883851 4.561631 6.919929 4.250336 3.417944 2.652614 2.803558 2.123226 1.101511 2.234694 2.897408 5.993116 4.925478 4.857619 3.507284 3.378331 4.786885 5.766556 6.594736 6.456513 5.504375 6.788681 6.045338 5.913225 4.851161 4.856357 4.986312 7.323396 5.275683 4.179572 3.940371 2.642360 3.441798 3.692537 3.095289 3.126252 2.588332 0.000000 5.805061 5.330047 5.655608 4.013961 7.145363 4.362779 7.647573 3.630694 7.242979 6.942176 4.702069 7.009500 5.978040 5.414487 4.830059 3.614674 2.834577 2.199221 1.105747 6.178247 5.610907 5.658567 5.093896 3.166514 4.060237 7.549506 7.795338 5.353774 4.728922 8.744890 7.585079 3.662655 2.664972 7.490402 6.949151 4.709226 7.983433 7.218652 5.976244 5.748071 4.906510 5.693029 3.774040 2.541235 3.099789 3.260858 0.000000 7.061388 6.116401 6.125972 4.850879 7.613187 5.464355 8.380091 4.733675 8.015590 7.953622 5.877397 8.014089 7.135798 6.415761 5.946130 4.554709 3.510684 2.204790 1.105834 6.887283 6.643620 5.821988 5.597021 4.149478 4.497119 7.810870 8.236854 6.302070 6.072295 9.425492 8.501616 4.353542 4.007738 8.060817 8.139890 5.779738 9.059041 8.003562 7.344788 6.465636 6.276545 6.693923 4.646787 2.538506 2.503476 3.905318 1.792438 0.000000 6.456531 4.450292 4.380026 3.355846 5.859003 4.288758 6.591289 4.034339 6.264277 6.272736 5.428013 6.488412 5.783860 5.275916 5.159729 4.046581 2.811815 2.204553 1.106072 5.306986 4.965884 4.191530 3.817668 2.562805 3.141367 6.102860 6.526662 5.165340 4.845898 7.639137 6.730417 3.855646 3.407752 6.356520 6.476282 5.676960 7.561543 6.509389 6.033287 5.346818 5.486771 6.076871 4.549491 3.113022 2.547441 2.714941 1.786889 1.788836 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H30O</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="O"
                                 id="a1"
                                 x3="5.325623"
                                 y3="-0.308349"
                                 z3="-2.186474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.112479"
                                 y3="-2.285621"
                                 z3="0.522242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.000322"
                                 y3="-2.361216"
                                 z3="1.592965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.982805"
                                 y3="-1.016762"
                                 z3="0.659293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.871632"
                                 y3="-3.637733"
                                 z3="1.52008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.103565"
                                 y3="-0.928189"
                                 z3="-0.399465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.716359"
                                 y3="-3.767714"
                                 z3="0.218902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.943408"
                                 y3="0.353894"
                                 z3="-0.25819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.688275"
                                 y3="-2.620543"
                                 z3="0.02893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.755609"
                                 y3="-1.820299"
                                 z3="-1.066456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.059162"
                                 y3="0.510994"
                                 z3="-1.274355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.731983"
                                 y3="-0.668163"
                                 z3="-1.250852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.032162"
                                 y3="0.639204"
                                 z3="-1.588249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.125198"
                                 y3="1.785239"
                                 z3="-0.865992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.459585"
                                 y3="3.097219"
                                 z3="-1.228355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.534492"
                                 y3="3.674618"
                                 z3="-0.163498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.033528"
                                 y3="3.00854"
                                 z3="0.909671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.106868"
                                 y3="3.613905"
                                 z3="1.945311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.264844"
                                 y3="2.893442"
                                 z3="2.016173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.756472"
                                 y3="-3.18737"
                                 z3="0.593059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.660264"
                                 y3="-2.30047"
                                 z3="-0.489554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.467146"
                                 y3="-2.303909"
                                 z3="2.59828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.652776"
                                 y3="-1.469852"
                                 z3="1.496249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.329269"
                                 y3="-0.12249"
                                 z3="0.58056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.430225"
                                 y3="-0.987741"
                                 z3="1.675929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.560066"
                                 y3="-3.654039"
                                 z3="2.390111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.224402"
                                 y3="-4.533625"
                                 z3="1.614861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.768166"
                                 y3="-1.810565"
                                 z3="-0.323872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.666718"
                                 y3="-0.966156"
                                 z3="-1.416093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.278987"
                                 y3="-4.723585"
                                 z3="0.271253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.052052"
                                 y3="-3.843696"
                                 z3="-0.663135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.406477"
                                 y3="0.420716"
                                 z3="0.751673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.301551"
                                 y3="1.260366"
                                 z3="-0.329287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.382204"
                                 y3="-2.434015"
                                 z3="0.865749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.05706"
                                 y3="-1.998956"
                                 z3="-1.900188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.665758"
                                 y3="1.44925"
                                 z3="-1.160441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.42939"
                                 y3="-0.920084"
                                 z3="-2.0802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-4.34958"
                                 y3="-0.545916"
                                 z3="-0.340978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.404689"
                                 y3="0.630167"
                                 z3="-2.494415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.738571"
                                 y3="1.79448"
                                 z3="0.048801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.896937"
                                 y3="2.979605"
                                 z3="-2.178528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.244684"
                                 y3="3.855311"
                                 z3="-1.441866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.255423"
                                 y3="4.731733"
                                 z3="-0.303701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.047461"
                                 y3="4.688279"
                                 z3="1.725945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.584298"
                                 y3="3.559624"
                                 z3="2.946024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.298156"
                                 y3="1.948557"
                                 z3="1.050152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.797339"
                                 y3="2.97379"
                                 z3="1.050424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="1.904888"
                                 y3="3.334045"
                                 z3="2.802989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="1.137201"
                                 y3="1.81844"
                                 z3="2.24305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a21" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a25" order="S"/>
                           <bond atomRefs2="a4 a24" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a6 a29" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a30" order="S"/>
                           <bond atomRefs2="a7 a31" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a33" order="S"/>
                           <bond atomRefs2="a8 a32" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a34" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a35" order="S"/>
                           <bond atomRefs2="a11 a36" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a37" order="S"/>
                           <bond atomRefs2="a12 a38" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a41" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a43" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a46" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a49" order="S"/>
                           <bond atomRefs2="a19 a48" order="S"/>
                           <bond atomRefs2="a19 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 30 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">232.1919999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,18H,2,5,8,11-17H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,16,15,14,13,12,10,9,7,5,3,2,4,6,8,11,1/CRV:3.3,4.3,6.3,7.3,9.3,10.3,18.3,19.1/rA:49O1CCCCCCCC3C3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s9;s1s8;s10;s12;s13;s14;s15;s16;s17;s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s14;s15;s15;s16;s18;s18;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2574978 0.2008806 0.1400062</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= 15225 NPrTT= 75180 LenC2= 13289 LenP2D= 40349.</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= 250 RedAO= T EigKep= 1.66D-03 NBF= 250</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250</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= 245 245 245 245 245 MxSgAt= 49 MxSgA2= 49.</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">-777.499542175158</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.670068218683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.170526043525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.844927667078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.174859448394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-776.715107584019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.129820083058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.843154407125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.128046823106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.978853907732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.135699500606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.979220956597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000367048865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.979322771270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101814673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.979325511442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002740172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.979627286954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000301775512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.979627177521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000109432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.979627580965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000403444</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.979627887315</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000306349</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.979627918006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.979627921252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.979627921353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.979627921394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-777.979627921368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000026</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">-777.979627921</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.736263723127e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.522947287864e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.612928398151e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=500327072.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      209572 IEndB=      209572 NGot=   939524096 MDV=   447103525</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   447103525 LenY=   447040584</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  31375 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    49.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     50 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=1111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523352 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=500131638.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 2.47D+02 5.60D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 7.64D+01 1.42D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 2.48D-01 3.59D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 4.91D-05 7.14D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">59 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 2.12D-09 2.52D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 5.73D-14 1.75D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 650 with 150 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 197.73 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">190.663 4.385 217.955 9.396 -4.762 184.567</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">266.718 -12.497 345.475 10.184 -6.121 345.579</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">PT4448.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue May  2 16:31:49 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-18.76554 -9.98798 -9.90993 -9.90064 -9.89978 -9.89839 -9.89660 -9.89640 -9.89616 -9.89612 -9.89421 -9.89229 -9.89202 -9.89182 -9.88947 -9.88869 -9.88604 -9.88418 -9.88336 -0.95611 -0.74037 -0.73417 -0.72635 -0.71387 -0.69765 -0.68044 -0.65851 -0.63465 -0.61250 -0.58831 -0.56457 -0.54105 -0.52642 -0.50683 -0.49878 -0.49532 -0.48553 -0.47288 -0.43015 -0.42348 -0.41224 -0.41022 -0.40502 -0.40120 -0.39269 -0.38474 -0.38036 -0.37502 -0.37028 -0.36457 -0.35556 -0.34938 -0.34273 -0.33406 -0.33075 -0.32582 -0.32241 -0.31814 -0.30854 -0.30558 -0.30111 -0.29627 -0.29317 -0.29034 -0.28547 -0.28124 -0.27349 -0.27092 -0.26522 -0.21532 -0.20735 -0.20424 -0.20327</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="177">-0.07270 -0.02225 -0.01121 -0.00054 0.06688 0.07787 0.08335 0.09080 0.09694 0.10102 0.10191 0.10604 0.11756 0.11863 0.12466 0.12737 0.13101 0.13303 0.13474 0.14331 0.14637 0.15175 0.15509 0.15912 0.16255 0.16497 0.16647 0.17137 0.17446 0.17618 0.18295 0.18344 0.18780 0.18964 0.19070 0.19566 0.20518 0.20655 0.21182 0.21231 0.21765 0.22561 0.23497 0.23852 0.24322 0.24636 0.25812 0.25953 0.26518 0.26603 0.27555 0.28224 0.28481 0.29253 0.29562 0.29721 0.30486 0.31153 0.31707 0.31924 0.32647 0.32697 0.33523 0.33744 0.35031 0.35476 0.35627 0.36029 0.36639 0.36738 0.37583 0.38646 0.38849 0.40010 0.40212 0.41259 0.41900 0.42220 0.42955 0.43769 0.44197 0.44762 0.45171 0.45475 0.46757 0.46949 0.48123 0.49794 0.50309 0.50583 0.51275 0.52481 0.53227 0.53846 0.54304 0.55980 0.56657 0.58277 0.59267 0.61039 0.61537 0.63028 0.63721 0.65685 0.65930 0.68819 0.71776 0.73118 0.76744 0.79083 0.81638 0.84052 0.84744 0.86511 0.88029 0.88813 0.89304 0.90969 0.91662 0.95156 0.95734 0.96003 0.97515 0.98930 1.00017 1.00365 1.02140 1.02446 1.04811 1.05934 1.06873 1.08192 1.10022 1.10721 1.11021 1.12729 1.13029 1.13624 1.14557 1.16000 1.17360 1.18660 1.20635 1.21931 1.23720 1.24808 1.27079 1.29167 1.30700 1.33481 1.34632 1.36070 1.37916 1.38992 1.40303 1.42705 1.53636 1.62051 22.38300 22.42324 22.42926 22.46803 22.51893 22.56516 22.56973 22.60630 22.62386 22.63978 22.65955 22.66242 22.67101 22.68299 22.69927 22.71170 22.73029 22.75460 41.49488</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="49">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="49">O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="49">-0.195920 -0.389469 -0.357167 -0.353115 -0.410876 -0.373220 -0.468970 -0.444349 -0.177016 -0.162709 -0.070082 -0.533767 -0.175258 -0.187572 -0.487087 -0.227152 -0.131516 -0.445068 -0.671351 0.192596 0.204353 0.186120 0.207005 0.194277 0.179241 0.196877 0.198644 0.212679 0.214513 0.201175 0.209957 0.229575 0.232891 0.221107 0.217237 0.167696 0.210384 0.207006 0.220149 0.234342 0.218957 0.204272 0.209515 0.204913 0.203399 0.238729 0.210403 0.215447 0.218206</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O 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="19">-0.195920 0.007479 0.035958 0.020403 -0.015355 0.053972 -0.057838 0.018117 0.044091 0.054528 0.097614 -0.116377 0.044891 0.046770 -0.063859 -0.017637 0.107213 -0.036756 -0.027295</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">-5.45268845e-01 5.47906672e-01 9.56496782e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.90663258e+02 4.38482620e+00 2.17954918e+02 9.39614407e+00 -4.76162472e+00 1.84567171e+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">-7.8225 -0.0002 -0.0001 0.0005 4.8401 7.5697 10.0585 17.4778 23.3292</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="141">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="141">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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               </property>
               <property>
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                        </list>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.1258</scalar>
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               </property>
            </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:rmsd" units="nonsi:unknown">2.272E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.523E-5</scalar>
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                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H30O1)]</scalar>
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                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.7049233 -0.4995912 0.8751558</array>
                  <array dataType="xsd:double"
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                        x3="0.84887"
                        y3="-3.6907"
                        z3="1.696143"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.622228"
                        y3="-3.246473"
                        z3="1.906419"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.317876"
                        y3="2.716776"
                        z3="1.007719"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.161002"
                        y3="2.126402"
                        z3="-0.206124"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.74506"
                        y3="1.956682"
                        z3="2.854956"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.423999"
                        y3="1.42385"
                        z3="1.624615"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.341022"
                        y3="-0.205777"
                        z3="0.723844"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.497664"
                        y3="0.361628"
                        z3="1.948926"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.981041"
                        y3="3.67365"
                        z3="2.63503"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.545993"
                        y3="4.337908"
                        z3="2.014052"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.106689"
                        y3="1.052826"
                        z3="0.105121"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.953133"
                        y3="0.505724"
                        z3="-1.115186"/>
                  <atom elementType="H"
                        id="a30"
                        x3="1.334963"
                        y3="5.000045"
                        z3="0.569661"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.223684"
                        y3="3.971256"
                        z3="-0.357326"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.246495"
                        y3="-1.326204"
                        z3="1.034382"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.089568"
                        y3="-1.868754"
                        z3="-0.174546"/>
                  <atom elementType="H"
                        id="a34"
                        x3="2.877912"
                        y3="2.922772"
                        z3="0.91155"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.454445"
                        y3="2.435625"
                        z3="-1.796239"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-5.434329"
                        y3="-2.440455"
                        z3="-0.87542"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.963951"
                        y3="1.835036"
                        z3="-2.203663"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.081915"
                        y3="1.335545"
                        z3="-0.498419"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.231007"
                        y3="-0.03539"
                        z3="-2.619206"/>
                  <atom elementType="H"
                        id="a40"
                        x3="3.938314"
                        y3="-1.09882"
                        z3="-0.26187"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.184858"
                        y3="-2.454264"
                        z3="-2.463074"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.720191"
                        y3="-3.10984"
                        z3="-1.880901"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.01335"
                        y3="-4.418516"
                        z3="-0.699904"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.877335"
                        y3="-4.757582"
                        z3="1.400896"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.380717"
                        y3="-3.615883"
                        z3="2.667664"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.647333"
                        y3="-1.774884"
                        z3="0.867914"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.200739"
                        y3="-3.359521"
                        z3="0.970886"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.111528"
                        y3="-3.85148"
                        z3="2.69218"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-0.67642"
                        y3="-2.184484"
                        z3="2.210785"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a21" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a25" order="S"/>
                  <bond atomRefs2="a4 a24" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a6 a29" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a30" order="S"/>
                  <bond atomRefs2="a7 a31" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a33" order="S"/>
                  <bond atomRefs2="a8 a32" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a34" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a35" order="S"/>
                  <bond atomRefs2="a11 a36" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a37" order="S"/>
                  <bond atomRefs2="a12 a38" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a41" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a43" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a46" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a49" order="S"/>
                  <bond atomRefs2="a19 a48" order="S"/>
                  <bond atomRefs2="a19 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">232.1919999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19/h3-4,6-7,9-10,18H,2,5,8,11-17H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,17,16,15,14,13,12,10,9,7,5,3,2,4,6,8,11,1/CRV:3.3,4.3,6.3,7.3,9.3,10.3,18.3,19.1/rA:49O1CCCCCCCC3C3C3CC3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5;s6;s7;s9;s1s8;s10;s12;s13;s14;s15;s16;s17;s18;s2;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s10;s11;s12;s12;s13;s14;s15;s15;s16;s18;s18;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
