<?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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000138824</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="5.2877" y3="1.4094" z3="1.5810"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.7506"
                        y3="-1.8203"
                        z3="0.7251"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.3622"
                        y3="-0.7707"
                        z3="0.5165"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.0602"
                        y3="-1.5356"
                        z3="-0.0370"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.8748"
                        y3="-0.6432"
                        z3="-0.9220"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.9538"
                        y3="0.4356"
                        z3="-1.0902"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.2706"
                        y3="0.2176"
                        z3="-0.3109"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.6847"
                        y3="-0.1776"
                        z3="0.3004"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.0293"
                        y3="0.0046"
                        z3="-0.4124"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.2533"
                        y3="-3.2302"
                        z3="0.3876"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.6938"
                        y3="1.3652"
                        z3="-0.1307"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.2134"
                        y3="1.4138"
                        z3="-0.5828"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.9310"
                        y3="-1.1139"
                        z3="-0.6784"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.5331"
                        y3="1.3819"
                        z3="0.1830"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.9519"
                        y3="1.5150"
                        z3="1.3706"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-6.0030"
                        y3="1.5483"
                        z3="-0.8997"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.9884"
                        y3="-1.8145"
                        z3="1.7979"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.1991"
                        y3="-1.0447"
                        z3="1.1704"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.0192"
                        y3="0.2083"
                        z3="0.8705"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.8885"
                        y3="-1.5999"
                        z3="-1.1183"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.7839"
                        y3="-2.3249"
                        z3="0.2057"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.2507"
                        y3="-1.6026"
                        z3="-1.2889"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.0382"
                        y3="-0.3732"
                        z3="-1.5772"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.1837"
                        y3="0.5152"
                        z3="-2.1611"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.5228"
                        y3="1.4023"
                        z3="-0.7984"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.0446"
                        y3="0.2026"
                        z3="0.7617"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.0142"
                        y3="0.6351"
                        z3="0.0011"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.8124"
                        y3="-0.1211"
                        z3="1.3861"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.7105"
                        y3="-0.8044"
                        z3="-0.1188"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.8749"
                        y3="-0.0945"
                        z3="-1.4944"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.6865"
                        y3="-3.4489"
                        z3="0.9052"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.9869"
                        y3="-3.9802"
                        z3="0.7034"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.0927"
                        y3="-3.3600"
                        z3="-0.6873"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.0082"
                        y3="2.1630"
                        z3="-0.4435"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.4325"
                        y3="1.4729"
                        z3="-1.6561"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.6833"
                        y3="2.3358"
                        z3="-0.3108"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.8447"
                        y3="-1.2821"
                        z3="-0.1014"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.2736"
                        y3="-1.9604"
                        z3="-0.4588"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.1876"
                        y3="-1.1479"
                        z3="-1.7425"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.1237"
                        y3="2.2677"
                        z3="-0.0733"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.1305"
                        y3="0.4994"
                        z3="-0.0609"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.5189"
                        y3="0.6659"
                        z3="1.7672"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.0198"
                        y3="1.6048"
                        z3="1.9360"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.5282"
                        y3="2.4248"
                        z3="1.5734"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.7401"
                        y3="0.7907"
                        z3="-0.6127"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.8315"
                        y3="1.4623"
                        z3="-1.9778"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.4359"
                        y3="2.5355"
                        z3="-0.7068"/>
                  <atom elementType="H"
                        id="a48"
                        x3="6.1536"
                        y3="1.4031"
                        z3="2.0233"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a48" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
               </bondArray>
               <formula concise="C 15 H 32 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.15989999999994</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/C15H32O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h13-16H,5-12H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,13,8,5,9,4,3,6,12,14,11,2,7,1/E:(1,2)/rA:48OCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s6;s4;s8;s2;s9;s7;s7;s1s12;s11;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s1;/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-20057.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=000138824.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">000138824</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 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 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">14 48 3 4 10 17 5 18 19 8 20 21 6 22 23 7 24 25 12 13 26 9 27 28 11 29 30 31 32 33 15 16 34 14 35 36 37 38 39 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.4196 0.9723 1.5439 1.5417 1.5327 1.0989 1.5324 1.0968 1.0961 1.5323 1.0967 1.098 1.535 1.0938 1.0964 1.5456 1.0982 1.0979 1.5472 1.531 1.0963 1.5327 1.0953 1.0946 1.5402 1.0976 1.0974 1.095 1.0956 1.0946 1.5307 1.5293 1.0974 1.5261 1.097 1.0978 1.0936 1.0941 1.0951 1.0951 1.0932 1.0953 1.0939 1.0959 1.0953 1.095 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="91">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">14 3 3 3 4 4 10 2 2 2 5 5 18 2 2 2 8 8 20 3 3 3 6 6 22 5 5 5 7 7 24 6 6 6 12 12 13 4 4 4 9 9 27 8 8 8 11 11 29 2 2 2 31 31 32 9 9 9 15 15 16 7 7 7 14 14 35 7 7 7 37 37 38 1 1 1 12 12 40 11 11 11 42 42 43 11 11 11 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">48 4 10 17 10 17 17 5 18 19 18 19 19 8 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 12 13 26 13 26 26 9 27 28 27 28 28 11 29 30 29 30 30 31 32 33 32 33 33 15 16 34 16 34 34 14 35 36 35 36 36 37 38 39 38 39 39 12 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">107.0906 114.8305 111.2093 106.5175 109.6723 107.3254 106.8614 115.1196 107.4327 109.7572 108.9767 109.4836 105.6256 113.641 110.0933 108.5335 109.4421 108.6496 106.1985 113.357 110.9076 109.0393 109.7619 107.3259 106.1279 116.391 107.7547 108.2843 108.8778 108.9437 106.113 108.7544 111.6621 108.6401 111.553 107.9481 108.1725 111.1297 110.3607 108.1604 108.7688 110.6574 107.707 113.481 109.4169 108.9264 109.5382 108.7113 106.5283 110.9854 110.4253 111.8976 107.5603 108.3366 107.4652 109.7913 112.5281 108.6954 109.7014 108.2856 107.7247 114.999 109.5907 108.1535 108.6241 108.1073 107.0745 111.5604 111.4397 111.1801 106.0883 108.1865 108.168 110.1366 107.9415 109.2562 109.3919 112.1763 107.821 111.5033 111.7967 110.5743 108.5168 107.7184 106.5168 111.1944 110.5839 110.9632 108.0023 108.1413 107.8268</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="129">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="129">48 48 48 4 4 4 10 10 10 17 17 17 3 3 3 10 10 10 17 17 17 3 3 3 4 4 4 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 13 13 13 26 26 26 6 6 6 12 12 12 26 26 26 4 4 4 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 16 16 16 34 34 34 9 9 9 15 15 15 34 34 34 7 7 7 35 35 35 36 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="129">1 1 1 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="129">14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="129">12 40 41 5 18 19 5 18 19 5 18 19 8 20 21 8 20 21 8 20 21 31 32 33 31 32 33 31 32 33 6 22 23 6 22 23 6 22 23 9 27 28 9 27 28 9 27 28 7 24 25 7 24 25 7 24 25 12 13 26 12 13 26 12 13 26 14 35 36 14 35 36 14 35 36 37 38 39 37 38 39 37 38 39 11 29 30 11 29 30 11 29 30 15 16 34 15 16 34 15 16 34 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 1 40 41 1 40 41 1 40 41</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="129">-179.0467 -59.6768 57.315 -62.9642 175.4575 61.0791 62.3065 -59.2718 -173.6502 178.385 56.8067 -57.5717 -57.4434 65.72 -178.4354 176.4878 -60.3488 55.4958 60.7534 -176.0832 -60.2387 50.9347 170.1218 -70.2182 179.0394 -61.7735 57.8864 -64.9321 54.255 173.9149 178.5241 -57.4736 59.0395 -60.7374 63.2649 179.7779 54.3369 178.3391 -65.1478 -176.0605 63.1855 -54.4056 60.4204 -60.3336 -177.9247 -55.1335 -175.8875 66.5214 62.7706 -174.6723 -60.2974 -61.8538 60.7034 175.0782 -176.7689 -54.2117 60.1631 -178.8493 57.6256 -61.5923 59.1825 -64.3426 176.4395 -56.1247 -179.6497 61.1324 176.7639 -60.5543 55.8483 -59.6458 63.0359 179.4385 59.067 -178.2513 -61.8487 -178.0718 -59.694 61.0639 60.0017 178.3795 -60.8626 -58.5772 59.8006 -179.4415 -178.9534 58.3803 -57.7076 -57.2659 -179.9322 63.9799 60.8607 -61.8056 -177.8935 -60.0016 177.5091 58.2793 62.5976 -59.8916 -179.1215 178.632 56.1428 -63.0871 -53.6111 68.069 -173.4311 70.5388 -167.781 -49.2812 -172.1455 -50.4653 68.0346 61.4736 -58.5071 -178.1165 -61.0663 178.953 59.3436 -178.7324 61.2869 -58.3224 -61.2787 -179.7619 60.6445 175.5227 57.0395 -62.5541 59.6622 -58.821 -178.4146</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="129">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">277</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 12880 NPrTT= 62560 LenC2= 11019 LenP2D= 34206.</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= 224 RedAO= T EigKep= 1.32D-03 NBF= 224</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 9 out of a maximum of 277</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="138">0.00124 0.00212 0.00232 0.00247 0.00278 0.00294 0.00325 0.00334 0.00342 0.00367 0.00371 0.00380 0.00436 0.00462 0.00881 0.03175 0.03235 0.03284 0.03325 0.03363 0.03452 0.03478 0.03504 0.03512 0.03640 0.04605 0.04691 0.04699 0.04718 0.04729 0.04769 0.04783 0.04790 0.04844 0.04908 0.04973 0.04999 0.05141 0.05361 0.05414 0.05448 0.05453 0.05463 0.05492 0.05498 0.05566 0.05577 0.05897 0.08344 0.08496 0.08665 0.08693 0.08748 0.08840 0.08878 0.11457 0.12187 0.12341 0.12436 0.12454 0.12512 0.12584 0.12618 0.13561 0.15814 0.15900 0.15993 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16014 0.16029 0.16071 0.16346 0.16699 0.17021 0.17075 0.17527 0.17660 0.18258 0.21643 0.21916 0.21964 0.22132 0.22591 0.22642 0.23281 0.25218 0.28086 0.28311 0.28447 0.28769 0.28975 0.29081 0.29165 0.29221 0.29330 0.29453 0.29590 0.30084 0.30203 0.31034 0.33226 0.33830 0.33887 0.33915 0.33920 0.33944 0.33949 0.33970 0.34011 0.34055 0.34068 0.34083 0.34098 0.34129 0.34156 0.34175 0.34206 0.34208 0.34222 0.34229 0.34233 0.34252 0.34267 0.34312 0.34345 0.34358 0.34395 0.34402 0.34488 0.34859 0.35793 0.40882 0.52689</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.23848143D-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">0.00086873 0.00000034</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000019 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="267">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000030 0.000007 0.004003 0.000869</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">-8.917027e-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="47">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">1 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 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">14 48 3 4 10 17 5 18 19 8 20 21 6 22 23 7 24 25 12 13 26 9 27 28 11 29 30 31 32 33 15 16 34 14 35 36 37 38 39 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="47">1.4771 0.9898 1.5574 1.5532 1.5491 1.1127 1.5477 1.1088 1.1094 1.5465 1.1099 1.1107 1.5499 1.1075 1.1087 1.5543 1.1117 1.1109 1.5523 1.5473 1.1075 1.5458 1.1094 1.109 1.5525 1.1113 1.1107 1.1065 1.1064 1.1063 1.5483 1.5475 1.1118 1.5322 1.1108 1.1082 1.1055 1.105 1.1083 1.1114 1.111 1.1078 1.1047 1.1062 1.1076 1.1064 1.1063</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="91">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">14 3 3 3 4 4 10 2 2 2 5 5 18 2 2 2 8 8 20 3 3 3 6 6 22 5 5 5 7 7 24 6 6 6 12 12 13 4 4 4 9 9 27 8 8 8 11 11 29 2 2 2 31 31 32 9 9 9 15 15 16 7 7 7 14 14 35 7 7 7 37 37 38 1 1 1 12 12 40 11 11 11 42 42 43 11 11 11 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 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 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">48 4 10 17 10 17 17 5 18 19 18 19 19 8 20 21 20 21 21 6 22 23 22 23 23 7 24 25 24 25 25 12 13 26 13 26 26 9 27 28 27 28 28 11 29 30 29 30 30 31 32 33 32 33 33 15 16 34 16 34 34 14 35 36 35 36 36 37 38 39 38 39 39 12 40 41 40 41 41 42 43 44 43 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">109.434 113.7983 111.664 106.3246 110.3971 106.9336 107.3186 115.6438 107.7937 109.3437 109.2625 108.5047 105.854 114.7617 109.591 108.177 109.435 108.6552 105.8323 113.5723 110.046 109.2843 109.6447 107.9757 106.0203 116.1603 108.7324 108.5421 108.3797 108.2762 106.3196 109.2553 111.6654 108.9475 111.636 106.7992 108.3818 112.7005 109.8206 108.8107 108.9281 109.9685 106.4197 114.9119 109.3625 108.5949 108.845 108.5757 106.1945 111.2102 110.9486 111.4237 107.8803 107.7973 107.4058 112.1791 110.4989 107.6243 110.4063 107.9468 108.023 114.7613 109.4925 109.2087 108.2952 107.7662 107.032 111.6822 111.4403 110.8307 106.9814 107.9548 107.7557 107.0398 110.4521 110.5241 109.6104 110.8694 108.349 110.4705 111.9493 110.914 107.906 107.7528 107.6849 110.6062 111.3575 111.3308 107.7406 107.7009 107.9448</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="128">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">48 48 48 4 4 4 10 10 10 17 17 17 3 3 3 10 10 10 17 17 17 3 3 3 4 4 4 17 17 17 2 2 2 18 18 18 19 19 19 2 2 2 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 5 5 5 24 24 24 25 25 25 6 6 6 13 13 13 26 26 26 6 6 6 12 12 12 26 26 26 4 4 4 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 9 16 16 16 34 34 34 9 9 9 15 15 15 34 34 34 7 7 7 35 35 35 36 36</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">1 1 1 2 2 2 2 2 2 2 2 2 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 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">14 14 14 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="128">12 40 41 5 18 19 5 18 19 5 18 19 8 20 21 8 20 21 8 20 21 31 32 33 31 32 33 31 32 33 6 22 23 6 22 23 6 22 23 9 27 28 9 27 28 9 27 28 7 24 25 7 24 25 7 24 25 12 13 26 12 13 26 12 13 26 14 35 36 14 35 36 14 35 36 37 38 39 37 38 39 37 38 39 11 29 30 11 29 30 11 29 30 15 16 34 15 16 34 15 16 34 42 43 44 42 43 44 42 43 44 45 46 47 45 46 47 45 46 47 1 40 41 1 40 41 1 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="128">-178.0973 -58.8258 61.0663 -59.323 178.1023 63.4731 66.4832 -56.0915 -170.7208 -176.7663 60.659 -53.9703 -58.081 65.4994 -179.5615 175.4458 -60.9738 53.9653 59.0095 -177.4102 -62.4711 52.9617 173.0424 -67.3342 -179.3812 -59.3006 60.3229 -63.1847 56.8959 176.5194 178.1121 -58.545 57.4891 -60.0954 63.2475 179.2816 54.8734 178.2163 -65.7496 -173.6828 64.6802 -51.4365 62.6536 -58.9834 -175.1 -52.4636 -174.1006 69.7827 61.1137 -176.3715 -61.1131 -62.4484 60.0665 175.3248 -177.5288 -55.0139 60.2444 -177.875 58.1376 -61.5409 59.425 -64.5624 175.7591 -55.5082 -179.4956 60.8259 169.6485 -68.3472 48.548 -66.3468 55.6575 172.5527 51.9555 173.9598 -69.145 179.4496 -60.9597 59.0378 56.8128 176.4036 -63.599 -60.5389 59.0519 179.0493 -174.4534 62.8146 -52.6614 -52.312 -175.044 69.48 63.9544 -58.7776 -174.2536 -62.8275 173.503 55.7699 60.1819 -63.4876 178.7793 175.3701 51.7005 -66.0325 -58.8714 61.4112 -178.2824 64.85 -174.8674 -54.561 -177.2783 -56.9957 63.3107 62.3096 -57.4638 -177.9845 -62.3775 177.8491 57.3284 179.7976 60.0242 -60.4965 -61.3351 178.852 59.2819 176.0131 56.2001 -63.37 60.5527 -59.2603</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="5.2877" y3="1.4094" z3="1.5810">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.7506"
                                 y3="-1.8203"
                                 z3="0.7251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.3622"
                                 y3="-0.7707"
                                 z3="0.5165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.0602"
                                 y3="-1.5356"
                                 z3="-0.0370">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.8748"
                                 y3="-0.6432"
                                 z3="-0.9220">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.9538"
                                 y3="0.4356"
                                 z3="-1.0902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.2706"
                                 y3="0.2176"
                                 z3="-0.3109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.6847"
                                 y3="-0.1776"
                                 z3="0.3004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.0293"
                                 y3="0.0046"
                                 z3="-0.4124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.2533"
                                 y3="-3.2302"
                                 z3="0.3876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.6938"
                                 y3="1.3652"
                                 z3="-0.1307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.2134"
                                 y3="1.4138"
                                 z3="-0.5828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.9310"
                                 y3="-1.1139"
                                 z3="-0.6784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.5331"
                                 y3="1.3819"
                                 z3="0.1830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.9519"
                                 y3="1.5150"
                                 z3="1.3706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.0030"
                                 y3="1.5483"
                                 z3="-0.8997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.9884"
                                 y3="-1.8145"
                                 z3="1.7979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.1991"
                                 y3="-1.0447"
                                 z3="1.1704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.0192"
                                 y3="0.2083"
                                 z3="0.8705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.8885"
                                 y3="-1.5999"
                                 z3="-1.1183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.7839"
                                 y3="-2.3249"
                                 z3="0.2057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.2507"
                                 y3="-1.6026"
                                 z3="-1.2889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.0382"
                                 y3="-0.3732"
                                 z3="-1.5772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.1837"
                                 y3="0.5152"
                                 z3="-2.1611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.5228"
                                 y3="1.4023"
                                 z3="-0.7984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.0446"
                                 y3="0.2026"
                                 z3="0.7617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.0142"
                                 y3="0.6351"
                                 z3="0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.8124"
                                 y3="-0.1211"
                                 z3="1.3861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.7105"
                                 y3="-0.8044"
                                 z3="-0.1188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.8749"
                                 y3="-0.0945"
                                 z3="-1.4944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.6865"
                                 y3="-3.4489"
                                 z3="0.9052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.9869"
                                 y3="-3.9802"
                                 z3="0.7034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.0927"
                                 y3="-3.3600"
                                 z3="-0.6873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.0082"
                                 y3="2.1630"
                                 z3="-0.4435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.4325"
                                 y3="1.4729"
                                 z3="-1.6561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.6833"
                                 y3="2.3358"
                                 z3="-0.3108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.8447"
                                 y3="-1.2821"
                                 z3="-0.1014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.2736"
                                 y3="-1.9604"
                                 z3="-0.4588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.1876"
                                 y3="-1.1479"
                                 z3="-1.7425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.1237"
                                 y3="2.2677"
                                 z3="-0.0733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.1305"
                                 y3="0.4994"
                                 z3="-0.0609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.5189"
                                 y3="0.6659"
                                 z3="1.7672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.0198"
                                 y3="1.6048"
                                 z3="1.9360">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.5282"
                                 y3="2.4248"
                                 z3="1.5734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.7401"
                                 y3="0.7907"
                                 z3="-0.6127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.8315"
                                 y3="1.4623"
                                 z3="-1.9778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.4359"
                                 y3="2.5355"
                                 z3="-0.7068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="6.1536"
                                 y3="1.4031"
                                 z3="2.0233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a48" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a47" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 32 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.15989999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H32O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h13-16H,5-12H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,13,8,5,9,4,3,6,12,14,11,2,7,1/E:(1,2)/rA:48OCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s6;s4;s8;s2;s9;s7;s7;s1s12;s11;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.158404 3.522794 1.098016 4.181615 5.634316 6.586968 2.151675 2.712865 2.693806 4.168659 7.972567 6.880264 9.105678 4.560926 5.156180 2.453453 4.293466 3.836200 1.755090 0.000000 5.797054 2.847594 2.177374 3.540311 1.093785 2.165200 2.889569 4.477038 5.588358 2.778804 6.744356 4.286588 2.792051 5.423346 7.434018 7.918069 3.819268 2.522315 3.075542 3.143833 4.362745 0.000000 6.380371 2.831411 2.155589 2.850732 1.096397 2.135615 3.521501 3.313280 4.247829 3.479635 5.244637 4.649139 4.063295 6.030971 6.095566 6.375521 3.810847 3.057435 2.515897 2.329711 3.866796 1.750628 0.000000 4.943452 4.732317 3.484386 5.169939 2.142540 1.098188 2.166370 5.499116 6.474568 5.144207 7.221152 2.723636 2.811658 4.179049 8.024294 8.347484 5.582419 3.808099 3.737626 4.705730 6.192331 2.473115 2.394444 0.000000 4.453770 4.227830 2.792469 4.695623 2.149244 1.097915 2.167020 4.626716 5.738325 5.101096 6.252465 2.699249 3.484981 4.128688 6.829275 7.527898 4.836807 3.157335 2.543949 4.555492 5.783416 3.056804 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </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">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="224">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="224">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  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="224">1.13229 0.85955 0.94197 0.90290 1.10880 1.36206 0.99535 0.36819 0.53627 0.23341 1.17432 0.81409 0.72257 0.56574 0.86301 0.85628 0.90075 0.02233 -0.00492 0.10490 1.17426 0.81419 0.72305 0.63425 0.89249 0.90311 0.87862 0.13448 0.16735 0.12057 1.17427 0.81416 0.72322 0.62886 0.88505 0.88133 0.90506 0.11332 0.11053 0.18444 1.17424 0.81417 0.72079 0.63610 0.89499 0.90307 0.88176 0.14144 0.15498 0.11644 1.17429 0.81414 0.72305 0.63888 0.87252 0.89067 0.90167 0.08760 0.15745 0.17245 1.17430 0.81417 0.72477 0.54059 0.85831 0.84842 0.91924 0.00887 -0.02483 0.11939 1.17424 0.81418 0.72406 0.61047 0.88168 0.88835 0.91030 0.08942 0.12899 0.19110 1.17429 0.81415 0.72479 0.61859 0.88166 0.88008 0.90564 0.10764 0.10518 0.18916 1.17422 0.81426 0.72555 0.69421 0.91603 0.88463 0.92061 0.23336 0.16573 0.24053 1.17431 0.81416 0.72603 0.52684 0.87894 0.88438 0.85918 0.04126 0.10615 0.00948 1.17427 0.81414 0.72660 0.61910 0.86859 0.90148 0.90534 0.06724 0.16713 0.16163 1.17421 0.81430 0.72481 0.69880 0.91674 0.89468 0.91545 0.22706 0.17510 0.24802 1.17434 0.81421 0.74435 0.60740 0.92992 0.96003 0.72464 0.18001 0.22804 0.02543 1.17423 0.81430 0.72696 0.68385 0.92104 0.91962 0.87959 0.24129 0.23616 0.14067 1.17424 0.81427 0.72704 0.68373 0.88751 0.92029 0.91134 0.16478 0.23219 0.21478 0.52305 0.27742 0.52078 0.27069 0.52117 0.26865 0.51987 0.27934 0.51899 0.29007 0.52214 0.26011 0.52118 0.26924 0.51948 0.28576 0.51927 0.28668 0.52072 0.23292 0.52102 0.27057 0.52141 0.26310 0.51839 0.28802 0.51979 0.28321 0.51611 0.26870 0.51607 0.26968 0.51672 0.26507 0.52248 0.27465 0.51642 0.29334 0.51658 0.26767 0.51772 0.25574 0.51711 0.25429 0.51568 0.27633 0.52538 0.27899 0.52550 0.27820 0.51485 0.27566 0.51802 0.25480 0.51594 0.27298 0.51488 0.27553 0.51631 0.26932 0.51580 0.27045 0.50091 0.15194</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.6990 0.1081 -0.5428</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7869</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.9038 -106.1636 -105.4328</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.7844 -0.1272 -1.8637</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.9296 -6.3302 -5.5994 2.7844 -0.1272 -1.8637</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">201.0549 11.5206 3.0887 4.1443 23.4267 29.0509 15.4341 -0.9173 1.1507 0.3936</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7831.0474 -1544.4226 -592.1426 321.6643 252.9227 49.9245 -6.6945 54.4320 0.9882 -1712.3310 -1543.1518 -362.3419 17.3550 0.8730 29.7339</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="5.05184"
                                 y3="1.478096"
                                 z3="1.670541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.712979"
                                 y3="-1.900798"
                                 z3="0.738926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.40952"
                                 y3="-0.843193"
                                 z3="0.521968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.030714"
                                 y3="-1.580548"
                                 z3="-0.018438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.855083"
                                 y3="-0.630657"
                                 z3="-0.944862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.939974"
                                 y3="0.463709"
                                 z3="-1.110716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.286071"
                                 y3="0.211133"
                                 z3="-0.375835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.667132"
                                 y3="-0.216601"
                                 z3="0.337132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.050343"
                                 y3="-0.013619"
                                 z3="-0.32251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.226025"
                                 y3="-3.330446"
                                 z3="0.39441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.676101"
                                 y3="1.391343"
                                 z3="-0.110569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.229339"
                                 y3="1.422524"
                                 z3="-0.604595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.942311"
                                 y3="-1.11585"
                                 z3="-0.825808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.493006"
                                 y3="1.424516"
                                 z3="0.261896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.956552"
                                 y3="1.686981"
                                 z3="1.383109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.972786"
                                 y3="1.538157"
                                 z3="-0.942401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.951711"
                                 y3="-1.885068"
                                 z3="1.825619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.285133"
                                 y3="-1.148925"
                                 z3="1.129582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.079963"
                                 y3="0.132398"
                                 z3="0.934728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.852641"
                                 y3="-1.630914"
                                 z3="-1.112798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.763744"
                                 y3="-2.384087"
                                 z3="0.20659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.220132"
                                 y3="-1.584686"
                                 z3="-1.372746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.022718"
                                 y3="-0.337547"
                                 z3="-1.555357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.151435"
                                 y3="0.595515"
                                 z3="-2.194152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.524301"
                                 y3="1.430156"
                                 z3="-0.753968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.095888"
                                 y3="0.154826"
                                 z3="0.713739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.993612"
                                 y3="0.606495"
                                 z3="0.021436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.758669"
                                 y3="-0.141306"
                                 z3="1.439739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.756637"
                                 y3="-0.782348"
                                 z3="0.058543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.95262"
                                 y3="-0.196471"
                                 z3="-1.413659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.706993"
                                 y3="-3.576894"
                                 z3="0.93582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.987495"
                                 y3="-4.084625"
                                 z3="0.669109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.027565"
                                 y3="-3.439755"
                                 z3="-0.68843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.944963"
                                 y3="2.144315"
                                 z3="-0.47743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.537835"
                                 y3="1.45585"
                                 z3="-1.67116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.675758"
                                 y3="2.35992"
                                 z3="-0.397368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.904511"
                                 y3="-1.290975"
                                 z3="-0.310483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.294425"
                                 y3="-1.982756"
                                 z3="-0.602981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.135368"
                                 y3="-1.109852"
                                 z3="-1.917139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.113117"
                                 y3="2.31319"
                                 z3="0.015088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.100206"
                                 y3="0.512434"
                                 z3="0.078317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.645386"
                                 y3="0.929087"
                                 z3="1.805361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.031226"
                                 y3="1.678615"
                                 z3="1.986522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.429704"
                                 y3="2.679175"
                                 z3="1.507204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.73242"
                                 y3="0.802372"
                                 z3="-0.613314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.782413"
                                 y3="1.367628"
                                 z3="-2.018892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.411179"
                                 y3="2.547576"
                                 z3="-0.829512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.844224"
                                 y3="1.511909"
                                 z3="2.262748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a48" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a16 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 32 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.15989999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H32O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h13-16H,5-12H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,13,8,5,9,4,3,6,12,14,11,2,7,1/E:(1,2)/rA:48OCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s6;s4;s8;s2;s9;s7;s7;s1s12;s11;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 6.746701 0.000000 5.315894 1.557435 0.000000 7.897501 1.553249 2.605854 0.000000 5.375867 2.628159 1.547672 3.176221 0.000000 4.295123 4.006274 2.591513 4.597654 1.549882 0.000000 2.985095 4.657827 3.192523 5.621927 2.634788 1.554292 0.000000 8.014518 2.610875 3.145246 1.546548 3.771067 4.876937 6.010982 0.000000 9.436482 3.978202 4.614295 2.574224 4.983098 6.060776 7.340050 1.545834 0.000000 7.253030 1.549099 2.570334 2.547447 3.201765 4.620884 5.046868 3.957059 5.112800 0.000000 9.890031 5.221701 5.590778 3.979786 5.947985 6.755239 8.053536 2.611872 1.552549 6.507954 0.000000 2.419884 6.105410 4.581881 6.967803 3.964460 2.533116 1.552274 7.150866 8.408044 6.590827 8.919187 0.000000 3.767144 4.973556 3.790970 6.045231 3.127389 2.566229 1.547259 6.770953 8.083980 4.875283 9.004144 2.564111 0.000000 1.477084 7.056877 5.572429 8.106501 5.214435 3.928263 2.597991 8.323867 9.668778 7.438718 10.175979 1.532209 3.168788 0.000000 10.014697 5.594197 5.994837 4.604521 6.675777 7.434893 8.556451 3.155810 2.573401 6.966347 1.548266 9.402207 9.587749 10.512814 0.000000 11.330201 6.505293 6.967714 5.110769 7.164046 7.987149 9.370615 3.955215 2.547167 7.649550 1.547544 10.208371 10.264818 11.529424 2.542219 0.000000 6.883136 1.112718 2.153593 2.158129 3.537459 4.743487 5.215291 2.818163 4.209311 2.159652 5.324919 6.609795 5.619005 7.411677 5.384617 6.677693 0.000000 4.624063 2.170341 1.108767 3.535405 2.181023 2.836960 2.849525 4.137342 5.644891 2.753745 6.597518 4.276455 3.299278 5.008160 6.860413 8.011923 2.455575 0.000000 5.203065 2.191115 1.109395 2.880567 2.171618 2.784466 3.464521 2.832923 4.319884 3.518077 5.029685 4.609909 4.424403 5.605649 5.290015 6.491189 2.434792 1.769800 0.000000 8.067514 2.191015 2.900059 1.109897 2.891450 4.332595 5.508413 2.183111 2.840791 2.793916 4.255634 6.824385 5.824871 8.073659 5.183844 5.200734 3.083920 3.886671 3.322137 0.000000 8.839851 2.173151 3.541670 1.110696 4.182854 5.654220 6.608680 2.173562 2.748527 2.714939 4.244003 8.003219 6.902568 9.092988 4.771393 5.196357 2.480672 4.332545 3.866465 1.771487 0.000000 5.772713 2.880279 2.190171 3.521671 1.107482 2.186951 2.913229 4.461632 5.599032 2.874350 6.724240 4.323043 2.815884 5.475838 7.513320 7.853370 3.877715 2.540818 3.093995 3.084096 4.359428 0.000000 6.281251 2.860760 2.181235 2.817662 1.108671 2.166074 3.555335 3.254084 4.224524 3.577760 5.170150 4.699126 4.106026 6.068812 6.089008 6.268755 3.832603 3.094786 2.536122 2.284136 3.847858 1.770135 0.000000 4.911939 4.799937 3.532911 5.192240 2.178246 1.111720 2.177481 5.503228 6.506623 5.269359 7.182612 2.743778 2.829907 4.229126 8.031910 8.273961 5.651670 3.852370 3.780921 4.707329 6.229012 2.509046 2.450634 0.000000 4.280663 4.281286 2.835289 4.716298 2.175142 1.110888 2.175509 4.633617 5.774711 5.200552 6.233815 2.709170 3.511991 4.096661 6.828946 7.500232 4.876024 3.202595 2.573321 4.571941 5.818801 3.092681 2.481988 1.778779 0.000000 2.547992 4.328243 2.872174 5.461652 2.896402 2.181784 1.107480 5.787243 7.222935 4.825369 7.912791 2.151691 2.168238 2.749991 8.224192 9.321869 4.666958 2.269696 3.024093 5.568935 6.406135 3.301179 3.888049 3.089017 2.500103 0.000000 7.288184 2.905397 2.850820 2.187722 3.252590 4.095761 5.309350 1.109405 2.175542 4.331626 2.798063 6.307372 6.238548 7.535013 3.435202 4.198904 3.247849 3.880678 2.314862 2.512441 3.093698 4.131970 2.694794 4.700040 3.695318 5.156190 0.000000 7.979962 2.787795 3.372295 2.174308 4.357177 5.380346 6.321346 1.108960 2.188664 4.204476 2.903276 7.446954 7.140418 8.481111 2.859463 4.338863 2.540611 4.178975 2.896167 3.091159 2.559443 5.081760 4.061347 6.152821 5.062181 5.906827 1.776543 0.000000 10.193840 4.250296 5.187258 2.841427 5.702739 6.911181 8.115470 2.182594 1.111304 5.208844 2.181746 9.276259 8.750142 10.486504 2.809275 2.804576 4.337742 6.146909 4.999716 3.244271 2.561075 6.197911 5.021206 7.395580 6.708615 7.935346 3.092664 2.512074 0.000000 9.664200 4.246601 4.815929 2.748825 4.849979 5.937195 7.324061 2.172131 1.110671 5.194076 2.177756 8.379748 7.969991 9.729076 3.518122 2.704087 4.727551 5.899941 4.678120 2.560870 2.970572 5.355948 3.934986 6.204507 5.751327 7.370936 2.557727 3.093614 1.776816 0.000000 6.706000 2.205536 2.780807 3.520091 3.498458 4.694148 4.766680 4.799450 6.075572 1.106519 7.399730 6.306662 4.430277 6.955156 7.744946 8.620377 2.530873 2.503363 3.761917 3.812533 3.741735 3.092197 4.151121 5.412221 5.347329 4.436425 5.062619 4.905916 6.199222 6.217661 0.000000 8.271657 2.202121 3.532731 2.798469 4.234370 5.694313 6.148888 4.230012 5.190129 1.106383 6.648303 7.691969 5.945704 8.515477 7.040927 7.685425 2.485326 3.741018 4.358132 3.153470 2.502162 3.910561 4.463142 6.320986 6.224715 5.886336 4.841319 4.390979 5.048193 5.314850 1.788915 0.000000 7.453212 2.208059 2.897972 2.813919 2.955648 4.391648 4.940333 4.290432 5.296701 1.106289 6.729213 6.462973 4.602100 7.418959 7.407402 7.758205 3.097021 3.205658 3.925109 2.604400 3.066296 2.338016 3.221068 4.826868 5.111616 4.964176 4.554272 4.782028 5.475755 5.143044 1.787896 1.783321 0.000000 9.273623 5.318664 5.374526 4.213032 5.564118 6.152884 7.485678 2.805403 2.166053 6.675599 1.111808 8.207092 8.541612 9.494207 2.166581 2.166955 5.522637 6.386065 4.716146 4.362781 4.729650 6.433137 4.765037 6.520122 5.522621 7.412862 2.534073 3.210436 3.084062 2.521084 7.508010 6.990055 6.824395 0.000000 3.381074 6.681815 5.209452 7.422739 4.294612 2.836781 2.189543 7.664325 8.816746 7.061839 9.345385 1.110785 2.771807 2.156395 9.976240 10.536177 7.316032 5.020864 5.330554 7.118853 8.460740 4.510107 4.901870 2.590097 3.150126 3.075650 6.800448 8.091204 9.715381 8.653572 6.841068 8.167191 6.765766 8.594001 0.000000 2.635804 6.221406 4.666199 6.945120 4.147229 2.667850 2.183942 6.885506 8.082816 6.944860 8.412725 1.108199 3.512206 2.147557 8.839667 9.698802 6.661461 4.512056 4.434644 6.855785 8.021069 4.747776 4.721863 2.943656 2.370737 2.536385 5.949088 7.143735 9.010382 8.109262 6.770282 8.025925 6.887347 7.624191 1.784115 0.000000 3.407920 5.747116 4.593302 6.947408 4.151665 3.536632 2.209060 7.674859 9.045507 5.565852 9.951026 2.811661 1.105467 2.836871 10.439207 11.256949 6.261886 3.897930 5.181969 6.813103 7.763014 3.845688 5.170717 3.832294 4.362001 2.531894 7.162030 7.944139 9.681563 8.992425 4.939418 6.593923 5.393095 9.494329 3.087222 3.853105 0.000000 4.498323 4.226904 3.299513 5.372203 2.809883 2.842098 2.205632 6.288344 7.609322 3.899311 8.669273 3.531289 1.104959 4.146236 9.246088 9.919336 4.892577 2.781061 4.143814 5.184206 6.125185 2.248041 3.823241 3.238168 3.847610 2.518417 5.920934 6.648578 8.166896 7.507841 3.406463 4.936690 3.628466 8.334100 3.809342 4.364232 1.776652 0.000000 4.517614 5.584509 4.461198 6.468940 3.454739 2.818894 2.200437 7.221747 8.411327 5.412582 9.336040 2.853862 1.108291 3.607547 10.068610 10.494610 6.362984 4.172274 5.111031 6.064216 7.330187 3.003403 4.244646 2.630779 3.823908 3.098620 6.653444 7.728807 9.114731 8.154956 5.097002 6.463875 4.926275 8.829163 2.608699 3.815790 1.790455 1.787780 0.000000 2.136402 8.054640 6.538402 9.026866 6.102022 4.701398 3.544525 9.143103 10.431871 8.495836 10.829258 2.173917 4.144614 1.111393 11.171446 12.148519 8.415177 6.044648 6.480782 8.959988 10.044887 6.407873 6.865943 4.850368 4.735867 3.774960 8.284438 9.314654 11.302027 10.471809 8.047796 9.580109 8.443891 10.071548 2.461703 2.472453 3.815329 5.175151 4.400251 0.000000 2.136996 7.258071 5.866725 8.396535 5.464877 4.327090 2.866425 8.801403 10.172072 7.408700 10.813739 2.189698 2.850485 1.110985 11.195265 12.159404 7.650531 5.200981 6.092717 8.322288 9.326088 5.506235 6.393869 4.556732 4.740657 3.091533 8.094565 8.986686 10.933796 10.187633 6.822365 8.468619 7.331936 10.192022 2.528183 3.085033 2.198440 3.816091 3.236394 1.801912 0.000000 10.712153 5.785687 6.438164 4.763440 7.228598 8.139888 9.221931 3.512591 2.821470 7.035899 2.196356 10.176519 10.150308 11.255731 1.107787 2.833434 5.472701 7.266836 5.845711 5.427169 4.673013 7.972124 6.671820 8.769139 7.629262 8.843132 4.076997 3.100412 2.601972 3.807155 7.836625 6.937170 7.540934 3.095052 10.773192 9.684163 10.986619 9.705625 10.661961 11.974273 11.879193 0.000000 9.090773 5.037803 5.312689 4.317877 6.148314 6.835504 7.827968 2.858861 2.862805 6.488842 2.212731 8.661201 8.904804 9.682453 1.104719 3.516812 4.712658 6.082188 4.516518 5.030407 4.613048 7.036376 5.716463 7.541647 6.199669 7.398491 3.027024 2.287026 3.209309 3.883730 7.153676 6.649422 7.027260 2.509059 9.319715 8.095969 9.692373 8.589315 9.471398 10.353596 10.375315 1.788888 0.000000 10.551400 6.619207 6.890160 5.659148 7.514397 8.128589 9.252125 4.169699 3.535764 8.026963 2.200822 9.966743 10.376889 11.064834 1.106220 2.756342 6.402041 7.738604 6.096740 6.183580 5.868182 8.408029 6.907633 8.689957 7.418297 8.926794 4.279046 3.885112 3.812320 4.356898 8.782024 8.135393 8.452527 2.535607 10.533298 9.307994 11.218827 10.114194 10.843129 11.644616 11.818432 1.788358 1.785107 0.000000 12.022536 6.735677 7.416472 5.304548 7.728758 8.693246 10.038731 4.297467 2.818501 7.773601 2.197291 10.979290 10.847793 12.272493 2.814595 1.107574 6.825491 8.433647 7.018110 5.475638 5.155206 8.337738 6.870732 9.025781 8.281747 9.938612 4.785141 4.571242 2.620391 3.060315 8.770556 7.650589 7.934504 3.096642 11.338639 10.526289 11.827593 10.406472 11.111497 12.949335 12.854521 2.654748 3.850116 3.117058 0.000000 11.445748 6.632294 7.048669 5.173858 7.014487 7.827970 9.288408 4.214927 2.790273 7.666119 2.205944 10.111302 10.107490 11.503925 3.515344 1.106416 6.978250 8.136101 6.679605 5.025471 5.304761 7.626880 6.024664 7.973257 7.415659 9.368158 4.370043 4.835498 3.160751 2.482107 8.677039 7.742328 7.615729 2.521026 10.326482 9.647330 11.144378 9.778490 10.223044 12.105156 12.096540 3.851754 4.382546 3.778613 1.788205 0.000000 11.781123 7.397128 7.736003 6.073527 7.931773 8.611814 9.985061 4.797877 3.519988 8.620050 2.205505 10.702193 10.982507 12.006750 2.784287 1.106282 7.516903 8.759874 7.147066 6.190339 6.220819 8.695263 7.047213 8.887696 8.014123 9.924273 4.899673 5.071530 3.822897 3.730353 9.554784 8.697603 8.753203 2.523648 11.035450 10.097933 11.960297 10.713261 11.215585 12.554930 12.708293 3.185671 3.788049 2.537883 1.787645 1.789483 0.000000 0.989810 7.547550 6.173558 8.762519 6.306416 5.265183 3.898498 8.896005 10.339886 7.986677 10.785379 3.292035 4.479015 2.033322 10.837951 12.243994 7.610209 5.399019 6.073993 8.972925 9.669730 6.647401 7.240125 5.860070 5.269630 3.434306 8.202129 8.798877 11.067989 10.602485 7.351721 8.974033 8.228386 10.185121 4.145531 3.535192 3.919278 5.189081 5.221616 2.401318 2.415826 11.513471 9.880719 11.359349 12.920803 12.390801 12.681860 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7225304 0.1505108 0.1368964</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= 216 216 216 216 216 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 12880 NPrTT= 62560 LenC2= 11015 LenP2D= 34095.</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= 224 RedAO= T EigKep= 1.45D-03 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 217 217 217 217 217 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-664.537052090175</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.690232071883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.153179981708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.063403501010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.373171429126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.067184139689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003780638679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.071804574671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004620434983</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.071855732362</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051157690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.071862196082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006463720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.072278904314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000416708232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.072279380092</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000475778</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.072279367541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000012551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.072279403113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.072279403686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000573</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.072279403772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.072279403764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-665.072279404</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.622337342321e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.832262397926e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.361312787366e+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=323399662.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      171862 IEndB=      171862 NGot=   939524096 MDV=   621819635</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   621819635 LenY=   621769018</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=  25200 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">6.68436579e-01 4.25322318e-02 -2.13553235e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">8 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020275731 -0.001444627 0.026785528</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000239429 -0.002262651 -0.003614821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000917645 -0.004496612 -0.000878972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005701407 0.005467007 0.003854127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001163246 0.004986649 0.001740252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001022001 -0.002370965 0.000526440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007602 0.002813047 -0.004976140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003687615 -0.006980574 -0.006054026</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000732448 0.007679697 -0.000835803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000241106 -0.002308364 0.002478579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003261685 -0.005314926 0.005780587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000717245 -0.004467773 0.008324072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000174366 -0.001605794 0.002476617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001568002 0.004675763 -0.021664951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000680578 0.008202849 0.003702632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001740130 -0.000934428 -0.004273162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002715401 0.001127242 0.008271750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005995859 -0.001961724 0.004939592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002398766 0.007627504 0.001465431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001957303 -0.001034397 -0.007914493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004621044 -0.005788814 0.001510633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002507510 -0.007394138 -0.001722276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006662982 0.000947808 -0.005242019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003700008 0.001373131 -0.007985721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002259320 0.007536240 0.002737699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000194421 0.000990906 0.007287300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005500608 0.006125598 -0.000937421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000968584 0.002003340 0.007796200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005993966 -0.005188711 0.002368352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001492356 -0.001968539 -0.008174802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006970368 -0.002235327 0.002668139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004496988 -0.005472089 0.001366749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001505440 -0.000807454 -0.006834299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006554402 0.005266330 -0.002376856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002212724 -0.000251804 -0.007702746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002141007 0.006774309 0.001300712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006740789 -0.000575546 0.003393598</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004774176 -0.005567902 0.000317121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001740962 -0.000538349 -0.007891583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006063918 0.008778678 -0.009969680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004499507 -0.010059467 -0.008953961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003559991 -0.006172338 0.002047577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005311609 -0.000893322 0.004450189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004570785 0.005579422 0.001809815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005124127 -0.005098226 0.002040037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000465135 -0.000900507 -0.007973274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003387360 0.006014381 0.001193741</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010342936 0.000125464 0.013343538</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.026785528</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005751846</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">-665.081969478558</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.081979513119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010034561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.081979525975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.081979550142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.081979552277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.081979552349</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.081979552376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</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">-665.081979552</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.613031145171e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.812639167599e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.352120270150e+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=323399662.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      171862 IEndB=      171862 NGot=   939524096 MDV=   621819635</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   621819635 LenY=   621769018</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=  25200 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="224">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="224">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="224">-18.752077 -9.937621 -9.892270 -9.888869 -9.885080 -9.883798 -9.878621 -9.878076 -9.878065 -9.877006 -9.876993 -9.874975 -9.873040 -9.872267 -9.871593 -9.871267 -0.916021 -0.734572 -0.725188 -0.712981 -0.676340 -0.657543 -0.634793 -0.603259 -0.597367 -0.592489 -0.564267 -0.528457 -0.519363 -0.490264 -0.486467 -0.465735 -0.450084 -0.416361 -0.411949 -0.402183 -0.399512 -0.381150 -0.380695 -0.371382 -0.360760 -0.358307 -0.354686 -0.343064 -0.337393 -0.327688 -0.326519 -0.320005 -0.315851 -0.308344 -0.303434 -0.300626 -0.296502 -0.285924 -0.283544 -0.278176 -0.271330 -0.265748 -0.264635 -0.262662 -0.256904 -0.250391 -0.249206 -0.244041 -0.210626 0.042412 0.077715 0.086739 0.093081 0.099099 0.102702 0.103265 0.114569 0.116725 0.121091 0.123723 0.129590 0.135627 0.139042 0.141496 0.146365 0.150406 0.154147 0.155815 0.156320 0.159619 0.161565 0.170727 0.173375 0.173918 0.177431 0.179545 0.185270 0.190839 0.194042 0.196314 0.201971 0.206619 0.214911 0.215087 0.221594 0.224816 0.228970 0.231142 0.239114 0.247049 0.250041 0.251432 0.256764 0.263445 0.271779 0.273087 0.280564 0.287736 0.294929 0.301147 0.307587 0.315319 0.323998 0.331859 0.339351 0.342458 0.346086 0.349291 0.356351 0.359775 0.365671 0.374335 0.385971 0.394117 0.399126 0.404931 0.418099 0.426029 0.439072 0.440707 0.449548 0.452488 0.459127 0.467837 0.472162 0.488163 0.499155 0.506921 0.521616 0.523621 0.533768 0.538925 0.547154 0.552649 0.573209 0.586367 0.635140 0.652899 0.679880 0.699790 0.730898 0.768432 0.779329 0.819368 0.841860 0.865393 0.874301 0.882985 0.892081 0.941342 0.950752 0.957353 0.965751 0.987776 1.000297 1.013353 1.017865 1.023372 1.030494 1.040824 1.055835 1.063486 1.067164 1.072425 1.075897 1.086895 1.091152 1.113882 1.120329 1.139192 1.143288 1.151884 1.160208 1.178094 1.180753 1.192699 1.201410 1.211764 1.232669 1.244023 1.266865 1.282021 1.294592 1.321321 1.330149 1.346948 1.367963 1.402788 1.451623 1.499734 1.533173 1.649218 22.472782 22.496861 22.548658 22.574231 22.607304 22.625973 22.643703 22.660360 22.667745 22.676553 22.692143 22.694845 22.701474 22.705229 22.717468 41.476889</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="224">29.119479 15.960262 15.960155 15.959567 15.959525 15.956871 15.958007 15.957983 15.957759 15.957699 15.957818 15.957889 15.957114 15.957289 15.957015 15.956931 2.547288 1.297581 1.330603 1.342946 1.409326 1.405522 1.462068 1.337509 1.363023 1.399377 1.401457 1.423745 1.370716 1.204537 1.244114 1.286669 1.464219 0.890334 0.921420 0.987959 0.938260 0.986123 1.002290 1.059881 1.046448 1.061987 1.162859 1.098733 1.065116 1.047015 1.174787 1.113665 1.063243 1.237667 1.143353 1.114652 1.263846 1.434301 1.195215 1.353183 1.232459 1.147738 1.253649 1.302465 1.314778 1.325821 1.448560 1.327564 2.154118 1.411336 1.044186 0.998602 1.167351 1.072372 1.143756 1.149092 1.029358 1.040887 1.030409 1.051734 1.178432 1.115846 1.045687 1.191950 1.165509 1.066830 1.116953 1.077496 1.102295 1.044656 1.160588 1.043346 1.071536 1.216239 1.258127 1.125420 0.968591 1.181266 1.158521 1.153812 1.030990 1.132255 1.295957 1.246671 1.247069 1.303831 1.254043 1.328810 1.223749 1.502189 1.484339 1.451797 1.343422 1.470249 1.423027 1.271158 1.337980 1.384542 1.534328 1.575004 1.370309 1.437068 1.605184 1.717206 1.628899 1.468746 1.538485 1.635728 1.468235 1.595215 1.658814 1.737299 1.512311 1.723507 1.762309 1.733283 1.709002 2.206094 2.273960 2.316321 1.968013 2.287214 1.664820 2.084830 2.337212 2.096227 2.403234 2.570879 2.404722 1.882088 2.042719 2.037690 1.879422 1.945638 1.699393 1.984894 1.961549 2.534297 1.566590 1.940753 1.974013 2.288845 2.457498 2.009217 2.828626 3.063024 2.994527 3.185334 2.900822 3.124784 3.110139 3.043114 3.096105 2.806109 3.046678 2.910290 2.942369 2.802036 2.892892 2.912974 2.606644 2.609580 2.678601 2.668643 2.790618 2.690929 2.715461 2.705730 2.658727 2.682905 2.617536 2.633728 2.684845 2.657607 2.652761 2.675179 2.724785 2.688391 2.660845 2.763645 2.649158 2.711786 2.745545 2.767403 2.770934 2.838370 2.801356 2.908406 2.888019 2.843617 2.882356 4.527187 57.417400 57.416346 57.414935 57.402291 57.410005 57.405162 57.397853 57.398852 57.394442 57.389642 57.389160 57.381876 57.374219 57.385369 57.369360 105.853760</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.613031145171D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2595.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-12T10:58:56.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.440791 -0.019058 -0.442356 -0.420262 -0.437981 -0.432717 0.016774 -0.412786 -0.401182 -0.769136 -0.020746 -0.405536 -0.789164 -0.388361 -0.737716 -0.730162 0.199529 0.208534 0.210185 0.200788 0.190945 0.217756 0.209584 0.194764 0.194053 0.246358 0.208411 0.215488 0.193590 0.197001 0.215190 0.214249 0.218215 0.202873 0.190243 0.215749 0.226547 0.228598 0.207990 0.195626 0.196298 0.209490 0.227174 0.211085 0.209591 0.214369 0.213756 0.347150</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="60">-9.88380 -9.87862 -9.87808 -9.87807 -9.87701 -9.87699 -9.87498 -9.87304 -9.87227 -9.87159 -9.87127 -0.91602 -0.73457 -0.72519 -0.71298 -0.67634 -0.65754 -0.63479 -0.60326 -0.59737 -0.59249 -0.56427 -0.52846 -0.51936 -0.49026 -0.48647 -0.46573 -0.45008 -0.41636 -0.41195 -0.40218 -0.39951 -0.38115 -0.38069 -0.37138 -0.36076 -0.35831 -0.35469 -0.34306 -0.33739 -0.32769 -0.32652 -0.32000 -0.31585 -0.30834 -0.30343 -0.30063 -0.29650 -0.28592 -0.28354 -0.27818 -0.27133 -0.26575 -0.26464 -0.26266 -0.25690 -0.25039 -0.24921 -0.24404 -0.21063</array>
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                        id="a33"
                        x3="-0.02756544"
                        y3="-3.43975499"
                        z3="-0.68842991"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.94496304"
                        y3="2.14431544"
                        z3="-0.47742962"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.53783545"
                        y3="1.45585009"
                        z3="-1.67116028"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.67575791"
                        y3="2.35991972"
                        z3="-0.39736834"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.90451086"
                        y3="-1.29097511"
                        z3="-0.31048331"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.29442494"
                        y3="-1.982756"
                        z3="-0.60298107"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.13536783"
                        y3="-1.10985152"
                        z3="-1.91713897"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.11311747"
                        y3="2.31319004"
                        z3="0.01508839"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.10020648"
                        y3="0.51243408"
                        z3="0.07831681"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.64538565"
                        y3="0.92908729"
                        z3="1.80536082"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.03122626"
                        y3="1.67861516"
                        z3="1.98652182"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.42970418"
                        y3="2.67917505"
                        z3="1.50720398"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.73241986"
                        y3="0.80237242"
                        z3="-0.61331409"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.78241291"
                        y3="1.36762769"
                        z3="-2.01889228"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.41117863"
                        y3="2.54757608"
                        z3="-0.82951189"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.84422391"
                        y3="1.51190932"
                        z3="2.26274756"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a48" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.15989999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H32O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h13-16H,5-12H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,13,8,5,9,4,3,6,12,14,11,2,7,1/E:(1,2)/rA:48OCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s6;s4;s8;s2;s9;s7;s7;s1s12;s11;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s1;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000138824</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H32O)]</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="5.05184"
                        y3="1.4781"
                        z3="1.67054"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.71298"
                        y3="-1.9008"
                        z3="0.73893"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.40952"
                        y3="-0.84319"
                        z3="0.52197"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.03071"
                        y3="-1.58055"
                        z3="-0.01844"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.85508"
                        y3="-0.63066"
                        z3="-0.94486"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.93997"
                        y3="0.46371"
                        z3="-1.11072"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.28607"
                        y3="0.21113"
                        z3="-0.37584"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.66713"
                        y3="-0.2166"
                        z3="0.33713"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-4.05034"
                        y3="-0.01362"
                        z3="-0.32251"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.22603"
                        y3="-3.33045"
                        z3="0.39441"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.6761"
                        y3="1.39134"
                        z3="-0.11057"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.22934"
                        y3="1.42252"
                        z3="-0.6046"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.94231"
                        y3="-1.11585"
                        z3="-0.82581"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.49301"
                        y3="1.42452"
                        z3="0.2619"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.95655"
                        y3="1.68698"
                        z3="1.38311"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-5.97279"
                        y3="1.53816"
                        z3="-0.9424"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.95171"
                        y3="-1.88507"
                        z3="1.82562"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.28513"
                        y3="-1.14892"
                        z3="1.12958"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.07996"
                        y3="0.1324"
                        z3="0.93473"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-1.85264"
                        y3="-1.63091"
                        z3="-1.1128"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.76374"
                        y3="-2.38409"
                        z3="0.20659"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.22013"
                        y3="-1.58469"
                        z3="-1.37275"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.02272"
                        y3="-0.33755"
                        z3="-1.55536"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.15144"
                        y3="0.59552"
                        z3="-2.19415"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.5243"
                        y3="1.43016"
                        z3="-0.75397"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.09589"
                        y3="0.15483"
                        z3="0.71374"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.99361"
                        y3="0.6065"
                        z3="0.02144"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-2.75867"
                        y3="-0.14131"
                        z3="1.43974"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-4.75664"
                        y3="-0.78235"
                        z3="0.05854"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.95262"
                        y3="-0.19647"
                        z3="-1.41366"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.70699"
                        y3="-3.57689"
                        z3="0.93582"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.9875"
                        y3="-4.08462"
                        z3="0.66911"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.02757"
                        y3="-3.43976"
                        z3="-0.68843"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.94496"
                        y3="2.14432"
                        z3="-0.47743"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.53784"
                        y3="1.45585"
                        z3="-1.67116"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.67576"
                        y3="2.35992"
                        z3="-0.39737"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.90451"
                        y3="-1.29097"
                        z3="-0.31048"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.29442"
                        y3="-1.98276"
                        z3="-0.60298"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.13537"
                        y3="-1.10985"
                        z3="-1.91714"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.11312"
                        y3="2.31319"
                        z3="0.01509"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.10021"
                        y3="0.51243"
                        z3="0.07832"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.64539"
                        y3="0.92909"
                        z3="1.80536"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.03123"
                        y3="1.67862"
                        z3="1.98652"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.4297"
                        y3="2.67918"
                        z3="1.5072"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.73242"
                        y3="0.80237"
                        z3="-0.61331"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.78241"
                        y3="1.36763"
                        z3="-2.01889"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.41118"
                        y3="2.54758"
                        z3="-0.82951"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.84422"
                        y3="1.51191"
                        z3="2.26275"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a48" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
               </bondArray>
               <formula concise="C 15 H 32 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.15989999999994</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/C15H32O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h13-16H,5-12H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,13,8,5,9,4,3,6,12,14,11,2,7,1/E:(1,2)/rA:48OCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s6;s4;s8;s2;s9;s7;s7;s1s12;s11;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s1;/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-30330.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=000138824-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">000138824</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">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 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000251 0.000047 0.039016 0.013815</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.764368e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1134.1338030837</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">512</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">65</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">65</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.05184"
                                 y3="1.478096"
                                 z3="1.670541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.712979"
                                 y3="-1.900798"
                                 z3="0.738926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.40952"
                                 y3="-0.843193"
                                 z3="0.521968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.030714"
                                 y3="-1.580548"
                                 z3="-0.018438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.855083"
                                 y3="-0.630657"
                                 z3="-0.944862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.939974"
                                 y3="0.463709"
                                 z3="-1.110716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.286071"
                                 y3="0.211133"
                                 z3="-0.375835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.667132"
                                 y3="-0.216601"
                                 z3="0.337132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.050343"
                                 y3="-0.013619"
                                 z3="-0.32251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.226025"
                                 y3="-3.330446"
                                 z3="0.39441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.676101"
                                 y3="1.391343"
                                 z3="-0.110569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.229339"
                                 y3="1.422524"
                                 z3="-0.604595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.942311"
                                 y3="-1.11585"
                                 z3="-0.825808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.493006"
                                 y3="1.424516"
                                 z3="0.261896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.956552"
                                 y3="1.686981"
                                 z3="1.383109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.972786"
                                 y3="1.538157"
                                 z3="-0.942401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.951711"
                                 y3="-1.885068"
                                 z3="1.825619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.285133"
                                 y3="-1.148925"
                                 z3="1.129582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.079963"
                                 y3="0.132398"
                                 z3="0.934728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.852641"
                                 y3="-1.630914"
                                 z3="-1.112798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.763744"
                                 y3="-2.384087"
                                 z3="0.20659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.220132"
                                 y3="-1.584686"
                                 z3="-1.372746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.022718"
                                 y3="-0.337547"
                                 z3="-1.555357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.151435"
                                 y3="0.595515"
                                 z3="-2.194152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.524301"
                                 y3="1.430156"
                                 z3="-0.753968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.095888"
                                 y3="0.154826"
                                 z3="0.713739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.993612"
                                 y3="0.606495"
                                 z3="0.021436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.758669"
                                 y3="-0.141306"
                                 z3="1.439739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.756637"
                                 y3="-0.782348"
                                 z3="0.058543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.95262"
                                 y3="-0.196471"
                                 z3="-1.413659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.706993"
                                 y3="-3.576894"
                                 z3="0.93582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.987495"
                                 y3="-4.084625"
                                 z3="0.669109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.027565"
                                 y3="-3.439755"
                                 z3="-0.68843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.944963"
                                 y3="2.144315"
                                 z3="-0.47743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.537835"
                                 y3="1.45585"
                                 z3="-1.67116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.675758"
                                 y3="2.35992"
                                 z3="-0.397368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="4.904511"
                                 y3="-1.290975"
                                 z3="-0.310483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.294425"
                                 y3="-1.982756"
                                 z3="-0.602981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.135368"
                                 y3="-1.109852"
                                 z3="-1.917139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="6.113117"
                                 y3="2.31319"
                                 z3="0.015088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.100206"
                                 y3="0.512434"
                                 z3="0.078317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.645386"
                                 y3="0.929087"
                                 z3="1.805361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.031226"
                                 y3="1.678615"
                                 z3="1.986522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.429704"
                                 y3="2.679175"
                                 z3="1.507204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.73242"
                                 y3="0.802372"
                                 z3="-0.613314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.782413"
                                 y3="1.367628"
                                 z3="-2.018892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.411179"
                                 y3="2.547576"
                                 z3="-0.829512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.844224"
                                 y3="1.511909"
                                 z3="2.262748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a48" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a16 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 32 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.15989999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H32O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h13-16H,5-12H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,13,8,5,9,4,3,6,12,14,11,2,7,1/E:(1,2)/rA:48OCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s6;s4;s8;s2;s9;s7;s7;s1s12;s11;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 6.746701 0.000000 5.315895 1.557435 0.000000 7.897501 1.553250 2.605854 0.000000 5.375867 2.628159 1.547672 3.176221 0.000000 4.295123 4.006274 2.591513 4.597654 1.549882 0.000000 2.985095 4.657826 3.192522 5.621926 2.634787 1.554291 0.000000 8.014518 2.610876 3.145246 1.546548 3.771067 4.876937 6.010982 0.000000 9.436482 3.978202 4.614295 2.574224 4.983098 6.060776 7.340050 1.545834 0.000000 7.253030 1.549099 2.570334 2.547448 3.201766 4.620884 5.046868 3.957059 5.112800 0.000000 9.890031 5.221702 5.590778 3.979786 5.947985 6.755239 8.053536 2.611872 1.552550 6.507954 0.000000 2.419884 6.105409 4.581881 6.967803 3.964459 2.533116 1.552274 7.150867 8.408045 6.590827 8.919187 0.000000 3.767143 4.973556 3.790970 6.045231 3.127389 2.566229 1.547259 6.770954 8.083980 4.875284 9.004144 2.564111 0.000000 1.477085 7.056878 5.572430 8.106501 5.214435 3.928263 2.597992 8.323868 9.668778 7.438719 10.175980 1.532209 3.168788 0.000000 10.014697 5.594197 5.994837 4.604520 6.675777 7.434893 8.556451 3.155810 2.573401 6.966347 1.548266 9.402207 9.587749 10.512815 0.000000 11.330201 6.505293 6.967714 5.110769 7.164046 7.987148 9.370615 3.955215 2.547167 7.649550 1.547543 10.208371 10.264818 11.529425 2.542219 0.000000 6.883135 1.112718 2.153592 2.158130 3.537459 4.743486 5.215290 2.818163 4.209311 2.159652 5.324920 6.609795 5.619005 7.411677 5.384617 6.677694 0.000000 4.624063 2.170340 1.108767 3.535405 2.181023 2.836960 2.849525 4.137343 5.644891 2.753745 6.597518 4.276455 3.299279 5.008161 6.860413 8.011923 2.455574 0.000000 5.203065 2.191114 1.109395 2.880567 2.171617 2.784466 3.464521 2.832923 4.319884 3.518076 5.029685 4.609909 4.424403 5.605650 5.290015 6.491190 2.434791 1.769800 0.000000 8.067514 2.191015 2.900058 1.109897 2.891450 4.332595 5.508413 2.183111 2.840791 2.793916 4.255635 6.824385 5.824871 8.073659 5.183844 5.200735 3.083920 3.886670 3.322136 0.000000 8.839851 2.173151 3.541669 1.110696 4.182854 5.654220 6.608680 2.173562 2.748527 2.714938 4.244004 8.003219 6.902568 9.092988 4.771394 5.196357 2.480673 4.332545 3.866465 1.771486 0.000000 5.772713 2.880278 2.190170 3.521671 1.107482 2.186951 2.913229 4.461632 5.599032 2.874350 6.724240 4.323042 2.815885 5.475838 7.513319 7.853370 3.877715 2.540818 3.093994 3.084095 4.359428 0.000000 6.281251 2.860760 2.181235 2.817662 1.108671 2.166074 3.555335 3.254085 4.224524 3.577760 5.170150 4.699126 4.106026 6.068813 6.089008 6.268755 3.832603 3.094787 2.536122 2.284135 3.847857 1.770135 0.000000 4.911940 4.799937 3.532910 5.192240 2.178245 1.111720 2.177481 5.503228 6.506623 5.269359 7.182612 2.743778 2.829907 4.229127 8.031910 8.273960 5.651669 3.852370 3.780921 4.707328 6.229011 2.509046 2.450634 0.000000 4.280663 4.281286 2.835289 4.716299 2.175142 1.110888 2.175508 4.633618 5.774712 5.200552 6.233815 2.709170 3.511991 4.096661 6.828947 7.500232 4.876024 3.202596 2.573321 4.571941 5.818802 3.092681 2.481988 1.778778 0.000000 2.547992 4.328244 2.872175 5.461653 2.896403 2.181784 1.107480 5.787244 7.222936 4.825370 7.912792 2.151691 2.168238 2.749991 8.224193 9.321870 4.666959 2.269697 3.024094 5.568936 6.406135 3.301179 3.888050 3.089017 2.500103 0.000000 7.288184 2.905397 2.850819 2.187721 3.252590 4.095761 5.309349 1.109405 2.175542 4.331625 2.798063 6.307372 6.238548 7.535014 3.435203 4.198905 3.247849 3.880677 2.314861 2.512441 3.093698 4.131969 2.694794 4.700039 3.695319 5.156190 0.000000 7.979961 2.787795 3.372295 2.174308 4.357177 5.380345 6.321345 1.108959 2.188663 4.204475 2.903276 7.446954 7.140418 8.481112 2.859463 4.338863 2.540611 4.178975 2.896167 3.091159 2.559443 5.081759 4.061347 6.152820 5.062181 5.906827 1.776542 0.000000 10.193840 4.250297 5.187258 2.841427 5.702739 6.911181 8.115469 2.182593 1.111304 5.208844 2.181746 9.276259 8.750143 10.486505 2.809275 2.804577 4.337743 6.146909 4.999716 3.244271 2.561076 6.197911 5.021206 7.395580 6.708616 7.935347 3.092664 2.512074 0.000000 9.664200 4.246602 4.815928 2.748824 4.849979 5.937194 7.324061 2.172131 1.110671 5.194076 2.177756 8.379748 7.969991 9.729077 3.518122 2.704087 4.727551 5.899941 4.678119 2.560870 2.970572 5.355948 3.934985 6.204506 5.751328 7.370936 2.557726 3.093613 1.776816 0.000000 6.706000 2.205535 2.780807 3.520092 3.498458 4.694148 4.766679 4.799450 6.075571 1.106519 7.399730 6.306662 4.430277 6.955156 7.744946 8.620378 2.530873 2.503362 3.761916 3.812532 3.741735 3.092197 4.151122 5.412221 5.347329 4.436426 5.062619 4.905916 6.199222 6.217661 0.000000 8.271656 2.202120 3.532730 2.798469 4.234370 5.694312 6.148887 4.230012 5.190129 1.106382 6.648303 7.691968 5.945703 8.515477 7.040926 7.685426 2.485326 3.741017 4.358131 3.153469 2.502162 3.910561 4.463142 6.320985 6.224715 5.886336 4.841318 4.390979 5.048193 5.314850 1.788915 0.000000 7.453211 2.208059 2.897972 2.813920 2.955648 4.391647 4.940332 4.290433 5.296702 1.106290 6.729214 6.462973 4.602100 7.418959 7.407402 7.758206 3.097021 3.205658 3.925109 2.604399 3.066296 2.338016 3.221068 4.826867 5.111616 4.964177 4.554272 4.782029 5.475756 5.143044 1.787896 1.783321 0.000000 9.273623 5.318664 5.374525 4.213031 5.564118 6.152883 7.485677 2.805403 2.166053 6.675598 1.111808 8.207092 8.541612 9.494207 2.166581 2.166954 5.522637 6.386065 4.716146 4.362781 4.729650 6.433137 4.765036 6.520122 5.522621 7.412863 2.534073 3.210435 3.084062 2.521084 7.508009 6.990055 6.824395 0.000000 3.381074 6.681815 5.209452 7.422738 4.294611 2.836780 2.189543 7.664325 8.816745 7.061839 9.345385 1.110784 2.771806 2.156395 9.976240 10.536177 7.316031 5.020864 5.330553 7.118853 8.460740 4.510107 4.901870 2.590097 3.150125 3.075649 6.800447 8.091203 9.715380 8.653571 6.841068 8.167190 6.765766 8.594000 0.000000 2.635804 6.221406 4.666200 6.945120 4.147229 2.667851 2.183943 6.885507 8.082817 6.944861 8.412725 1.108200 3.512206 2.147557 8.839667 9.698802 6.661461 4.512057 4.434645 6.855785 8.021069 4.747776 4.721863 2.943657 2.370737 2.536385 5.949088 7.143735 9.010382 8.109262 6.770282 8.025924 6.887347 7.624191 1.784115 0.000000 3.407920 5.747116 4.593302 6.947409 4.151665 3.536632 2.209060 7.674859 9.045507 5.565853 9.951026 2.811661 1.105467 2.836871 10.439207 11.256949 6.261886 3.897931 5.181969 6.813103 7.763014 3.845688 5.170718 3.832294 4.362001 2.531894 7.162029 7.944139 9.681563 8.992425 4.939418 6.593923 5.393095 9.494329 3.087222 3.853105 0.000000 4.498323 4.226904 3.299514 5.372203 2.809883 2.842098 2.205632 6.288345 7.609322 3.899311 8.669273 3.531289 1.104959 4.146236 9.246088 9.919336 4.892577 2.781061 4.143814 5.184206 6.125184 2.248041 3.823241 3.238168 3.847610 2.518417 5.920933 6.648578 8.166896 7.507841 3.406463 4.936690 3.628466 8.334100 3.809342 4.364233 1.776652 0.000000 4.517615 5.584509 4.461199 6.468940 3.454739 2.818895 2.200437 7.221748 8.411328 5.412582 9.336041 2.853862 1.108292 3.607547 10.068611 10.494610 6.362984 4.172275 5.111031 6.064217 7.330187 3.003403 4.244646 2.630780 3.823909 3.098620 6.653444 7.728807 9.114732 8.154956 5.097002 6.463875 4.926275 8.829163 2.608699 3.815791 1.790455 1.787780 0.000000 2.136402 8.054640 6.538402 9.026866 6.102021 4.701397 3.544524 9.143103 10.431871 8.495836 10.829257 2.173916 4.144613 1.111393 11.171445 12.148519 8.415176 6.044648 6.480782 8.959988 10.044887 6.407872 6.865943 4.850368 4.735866 3.774959 8.284437 9.314653 11.302026 10.471809 8.047796 9.580108 8.443891 10.071547 2.461702 2.472453 3.815328 5.175151 4.400251 0.000000 2.136996 7.258070 5.866725 8.396535 5.464876 4.327090 2.866425 8.801403 10.172072 7.408700 10.813739 2.189698 2.850484 1.110985 11.195264 12.159404 7.650530 5.200981 6.092716 8.322288 9.326087 5.506235 6.393869 4.556732 4.740656 3.091532 8.094564 8.986685 10.933796 10.187632 6.822365 8.468618 7.331935 10.192022 2.528182 3.085033 2.198439 3.816091 3.236394 1.801912 0.000000 10.712153 5.785687 6.438164 4.763440 7.228598 8.139887 9.221930 3.512591 2.821470 7.035899 2.196356 10.176520 10.150308 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10.114193 10.843129 11.644616 11.818431 1.788358 1.785107 0.000000 12.022536 6.735677 7.416472 5.304548 7.728758 8.693246 10.038731 4.297467 2.818501 7.773601 2.197291 10.979291 10.847793 12.272493 2.814595 1.107575 6.825491 8.433647 7.018110 5.475638 5.155206 8.337737 6.870732 9.025781 8.281747 9.938613 4.785141 4.571242 2.620391 3.060315 8.770556 7.650589 7.934505 3.096642 11.338638 10.526289 11.827594 10.406472 11.111497 12.949335 12.854521 2.654748 3.850117 3.117059 0.000000 11.445748 6.632294 7.048669 5.173858 7.014488 7.827970 9.288408 4.214927 2.790273 7.666119 2.205943 10.111302 10.107491 11.503926 3.515344 1.106415 6.978250 8.136101 6.679605 5.025472 5.304762 7.626880 6.024664 7.973256 7.415660 9.368158 4.370043 4.835498 3.160751 2.482107 8.677039 7.742329 7.615730 2.521026 10.326481 9.647330 11.144379 9.778490 10.223045 12.105156 12.096540 3.851754 4.382546 3.778612 1.788205 0.000000 11.781123 7.397129 7.736003 6.073526 7.931774 8.611814 9.985061 4.797877 3.519988 8.620050 2.205504 10.702194 10.982507 12.006750 2.784287 1.106282 7.516904 8.759874 7.147066 6.190339 6.220819 8.695263 7.047214 8.887696 8.014124 9.924273 4.899674 5.071530 3.822897 3.730353 9.554784 8.697603 8.753203 2.523649 11.035449 10.097934 11.960297 10.713262 11.215586 12.554930 12.708293 3.185671 3.788049 2.537884 1.787645 1.789483 0.000000 0.989811 7.547550 6.173559 8.762520 6.306416 5.265183 3.898498 8.896006 10.339886 7.986677 10.785379 3.292036 4.479014 2.033322 10.837951 12.243994 7.610208 5.399020 6.073993 8.972925 9.669730 6.647401 7.240126 5.860070 5.269629 3.434305 8.202129 8.798877 11.067989 10.602485 7.351721 8.974033 8.228386 10.185121 4.145531 3.535192 3.919278 5.189081 5.221616 2.401318 2.415826 11.513471 9.880719 11.359349 12.920803 12.390801 12.681860 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H32O</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="-5.038171"
                                 y3="-1.575257"
                                 z3="1.603104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.700541"
                                 y3="1.880567"
                                 z3="0.801583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.414029"
                                 y3="0.823646"
                                 z3="0.544183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.020326"
                                 y3="1.59973"
                                 z3="0.032244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.858616"
                                 y3="0.66444"
                                 z3="-0.929684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.935279"
                                 y3="-0.430899"
                                 z3="-1.13744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.282924"
                                 y3="-0.217031"
                                 z3="-0.393172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.667189"
                                 y3="0.227946"
                                 z3="0.334881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.051605"
                                 y3="0.061015"
                                 z3="-0.332298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.202646"
                                 y3="3.318706"
                                 z3="0.512503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.688055"
                                 y3="-1.346296"
                                 z3="-0.174763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.217111"
                                 y3="-1.425808"
                                 z3="-0.668319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.94937"
                                 y3="1.121305"
                                 z3="-0.791564">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.480347"
                                 y3="-1.470761"
                                 z3="0.197636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.971386"
                                 y3="-1.697157"
                                 z3="1.306368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.985448"
                                 y3="-1.451121"
                                 z3="-1.011826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.939861"
                                 y3="1.82477"
                                 z3="1.886827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.291661"
                                 y3="1.099095"
                                 z3="1.163259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.076928"
                                 y3="-0.164608"
                                 z3="0.918982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.841398"
                                 y3="1.690891"
                                 z3="-1.059335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.747361"
                                 y3="2.399522"
                                 z3="0.287971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.231051"
                                 y3="1.631463"
                                 z3="-1.320422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.021108"
                                 y3="0.401731"
                                 z3="-1.551152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.146212"
                                 y3="-0.522443"
                                 z3="-2.225121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.512158"
                                 y3="-1.407205"
                                 z3="-0.818272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.092694"
                                 y3="-0.201325"
                                 z3="0.697735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.99977"
                                 y3="-0.587443"
                                 z3="-0.01221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.759775"
                                 y3="0.110903"
                                 z3="1.433752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.752237"
                                 y3="0.819808"
                                 z3="0.0780">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.952025"
                                 y3="0.285044"
                                 z3="-1.415573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.73197"
                                 y3="3.537034"
                                 z3="1.063147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.958515"
                                 y3="4.067477"
                                 z3="0.815957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.002891"
                                 y3="3.468166"
                                 z3="-0.56529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.962467"
                                 y3="-2.09008"
                                 z3="-0.570269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.525813"
                                 y3="-1.420333"
                                 z3="-1.735331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.656371"
                                 y3="-2.366279"
                                 z3="-0.497461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.91264"
                                 y3="1.26915"
                                 z3="-0.26973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.307956"
                                 y3="1.983857"
                                 z3="-0.535581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.142854"
                                 y3="1.155916"
                                 z3="-1.882287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.093833"
                                 y3="-2.353929"
                                 z3="-0.083153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-6.094502"
                                 y3="-0.556902"
                                 z3="0.04944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.654658"
                                 y3="-0.95091"
                                 z3="1.75742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.046288"
                                 y3="-1.719058"
                                 z3="1.90979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="5.452077"
                                 y3="-2.689787"
                                 z3="1.392055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="6.739644"
                                 y3="-0.722839"
                                 z3="-0.654733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.79332"
                                 y3="-1.240671"
                                 z3="-2.080916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="6.431506"
                                 y3="-2.460794"
                                 z3="-0.937995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.830018"
                                 y3="-1.637867"
                                 z3="2.193684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a48" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a17" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a24" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a35" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a39" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a14 a40" order="S"/>
                           <bond atomRefs2="a14 a41" order="S"/>
                           <bond atomRefs2="a15 a42" order="S"/>
                           <bond atomRefs2="a15 a44" order="S"/>
                           <bond atomRefs2="a15 a43" order="S"/>
                           <bond atomRefs2="a16 a45" order="S"/>
                           <bond atomRefs2="a16 a46" order="S"/>
                           <bond atomRefs2="a16 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 32 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.15989999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H32O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h13-16H,5-12H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,13,8,5,9,4,3,6,12,14,11,2,7,1/E:(1,2)/rA:48OCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s6;s4;s8;s2;s9;s7;s7;s1s12;s11;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7225304 0.1505108 0.1368964</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= 12880 NPrTT= 62560 LenC2= 11015 LenP2D= 34095.</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= 224 RedAO= T EigKep= 1.45D-03 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 217 217 217 217 217 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-664.577935249098</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-664.715951488887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.138016239789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.070554663038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.354603174151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.075742875928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005188212890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.081635951452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005893075524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.081701755971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065804520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.081708720576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006964604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.081987413154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000278692579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.081987871796</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000458642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.081987863704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000008092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.081987899386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.081987899877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.081987899968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-665.081987899979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-665.081987900</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.613030793861e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.812639110800e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.352120240431e+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=323400046.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      172246 IEndB=      172246 NGot=   939524096 MDV=   621819251</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   621819251 LenY=   621768634</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=  25200 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523388 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=323241595.</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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 1.03D-14 1.00D-09 XBig12= 1.38D+02 1.97D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 1.03D-14 1.00D-09 XBig12= 9.74D+00 3.51D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 1.03D-14 1.00D-09 XBig12= 2.90D-02 1.47D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">142 vectors produced by pass 3 Test12= 1.03D-14 1.00D-09 XBig12= 3.38D-06 1.19D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">49 vectors produced by pass 4 Test12= 1.03D-14 1.00D-09 XBig12= 1.28D-10 7.88D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.03D-14 1.00D-09 XBig12= 4.58D-15 4.48D-09.</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 626 with 147 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 167.12 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">194.440 -1.764 159.161 -2.687 0.496 147.762</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">256.377 0.746 246.043 0.200 -0.404 252.011</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">PT3248.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-12T11:12:50.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="65">-18.75208 -9.93762 -9.89226 -9.88888 -9.88508 -9.88379 -9.87862 -9.87808 -9.87807 -9.87701 -9.87700 -9.87497 -9.87303 -9.87226 -9.87160 -9.87127 -0.91602 -0.73457 -0.72519 -0.71298 -0.67634 -0.65755 -0.63479 -0.60325 -0.59737 -0.59249 -0.56427 -0.52846 -0.51936 -0.49026 -0.48647 -0.46573 -0.45009 -0.41636 -0.41195 -0.40218 -0.39951 -0.38115 -0.38070 -0.37138 -0.36076 -0.35830 -0.35469 -0.34306 -0.33739 -0.32769 -0.32652 -0.32001 -0.31585 -0.30834 -0.30343 -0.30063 -0.29650 -0.28592 -0.28354 -0.27818 -0.27133 -0.26575 -0.26464 -0.26266 -0.25690 -0.25039 -0.24921 -0.24404 -0.21063</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="159">0.04241 0.07771 0.08674 0.09308 0.09910 0.10270 0.10326 0.11457 0.11673 0.12109 0.12373 0.12959 0.13562 0.13904 0.14150 0.14636 0.15040 0.15414 0.15581 0.15632 0.15962 0.16157 0.17073 0.17338 0.17392 0.17743 0.17954 0.18527 0.19083 0.19405 0.19631 0.20197 0.20662 0.21491 0.21509 0.22160 0.22482 0.22897 0.23114 0.23911 0.24705 0.25004 0.25143 0.25676 0.26345 0.27178 0.27309 0.28056 0.28774 0.29493 0.30115 0.30759 0.31532 0.32400 0.33186 0.33935 0.34246 0.34609 0.34929 0.35635 0.35977 0.36567 0.37434 0.38597 0.39412 0.39912 0.40494 0.41810 0.42603 0.43907 0.44071 0.44955 0.45249 0.45913 0.46784 0.47216 0.48817 0.49915 0.50692 0.52161 0.52361 0.53376 0.53893 0.54717 0.55265 0.57321 0.58636 0.63514 0.65290 0.67987 0.69980 0.73091 0.76842 0.77932 0.81936 0.84185 0.86539 0.87430 0.88298 0.89208 0.94134 0.95075 0.95735 0.96575 0.98777 1.00029 1.01336 1.01786 1.02338 1.03050 1.04082 1.05584 1.06349 1.06717 1.07242 1.07589 1.08690 1.09115 1.11388 1.12033 1.13919 1.14329 1.15188 1.16021 1.17809 1.18076 1.19270 1.20141 1.21177 1.23267 1.24402 1.26686 1.28202 1.29459 1.32133 1.33015 1.34695 1.36797 1.40279 1.45162 1.49973 1.53317 1.64922 22.47278 22.49686 22.54866 22.57423 22.60730 22.62597 22.64371 22.66036 22.66774 22.67655 22.69214 22.69485 22.70147 22.70523 22.71747 41.47688</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">O 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">-0.462355 -0.019666 -0.422488 -0.403525 -0.425698 -0.421044 0.016508 -0.403980 -0.376850 -0.752705 -0.021735 -0.394877 -0.764737 -0.363359 -0.717786 -0.716643 0.190868 0.203047 0.203326 0.194229 0.184514 0.206883 0.204779 0.188566 0.189153 0.244012 0.199363 0.202764 0.186293 0.188740 0.211594 0.211205 0.213413 0.191797 0.183814 0.214904 0.214334 0.225466 0.203706 0.194687 0.191360 0.202742 0.223890 0.209032 0.205512 0.212170 0.210847 0.343933</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.118422 0.171202 -0.016115 -0.024782 -0.014036 -0.043325 0.260520 -0.001852 -0.001817 -0.116494 0.170061 0.003841 -0.121231 0.022688 -0.082122 -0.088114</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-6.86180538e-01 -5.51607047e-02 -1.34529657e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.94439822e+02 -1.76364828e+00 1.59161031e+02 -2.68700259e+00 4.95891268e-01 1.47761753e+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">-4.6658 -0.0007 -0.0005 -0.0002 6.9795 16.0310 18.8119 24.5312 33.3269</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="138">17.2867 24.4781 32.7512 42.5528 46.2542 69.4708 78.1872 101.2653 117.2031 136.2265 155.6010 183.7463 193.0908 206.6086 212.5544 219.7296 230.3404 235.7322 251.4783 264.5799 272.9412 301.8424 355.8842 360.8618 378.7923 407.1766 412.7079 433.1293 467.9734 491.0566 501.4525 560.1696 724.1500 732.6455 779.3148 783.5629 805.0829 830.1120 835.9005 867.1222 879.0092 912.2711 932.2288 936.3203 943.5384 948.7202 955.7960 959.1999 973.1291 1001.4001 1022.9151 1033.4381 1037.6945 1065.9936 1069.7683 1075.5320 1093.4823 1119.0484 1126.0049 1148.0531 1151.3591 1165.3260 1178.1469 1180.1509 1193.6892 1203.2791 1214.4026 1236.2082 1246.2474 1262.2315 1276.0919 1281.5756 1289.6910 1294.3339 1300.2866 1309.4212 1320.9386 1330.8742 1335.2360 1345.1727 1346.8150 1353.8108 1356.4398 1361.3082 1368.4635 1374.4312 1382.5231 1385.9471 1391.9411 1404.3162 1440.8979 1454.8548 1458.1412 1463.5833 1465.7056 1468.3803 1469.3544 1471.5316 1473.1404 1476.1567 1478.4817 1480.7521 1482.7683 1484.5397 1489.0480 1496.3915 2938.1371 2938.7958 2942.4598 2945.6143 2952.2735 2954.0761 2961.8253 2964.4011 2964.4248 2967.1323 2967.8157 2969.7985 2972.2723 2977.9248 2986.9548 2989.4195 2992.3336 3003.2116 3006.0443 3013.0699 3031.1303 3033.7307 3039.4245 3056.2596 3060.3148 3061.9350 3063.0129 3064.0185 3065.9100 3068.6036 3075.0862 3570.7640</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">4.3233 3.3631 2.5295 3.3099 3.2895 3.3221 2.8993 2.8505 1.7618 2.5610 2.0462 1.4416 2.0693 1.1030 1.2686 1.8162 1.4867 2.2248 1.7137 1.2870 1.9058 2.0245 2.4596 2.1465 2.1877 2.1856 1.9788 2.2651 2.4049 2.8405 2.4799 2.3325 1.4252 1.1485 2.2785 1.7486 2.0522 1.6838 1.7915 1.8238 2.0404 1.1898 1.6215 1.7128 1.7277 1.4604 1.7561 1.5999 1.6172 1.9572 1.8974 3.0093 1.6822 1.6006 1.8621 2.2743 1.8645 1.9119 1.5829 1.9396 2.2294 2.0464 1.7901 1.4650 1.5174 1.4169 1.3075 1.3597 1.2718 1.3254 1.2815 1.1875 1.1384 1.1932 1.3110 1.1263 1.3885 1.4283 1.4094 1.4344 1.4949 1.4924 1.5237 1.4260 1.4316 1.2212 1.2409 1.2248 1.2159 1.3955 1.0900 1.0705 1.0705 1.0782 1.0800 1.0477 1.0687 1.0600 1.0589 1.0694 1.0691 1.0556 1.0867 1.0606 1.0521 1.0621 1.0549 1.0793 1.0594 1.0614 1.0616 1.0764 1.0597 1.0461 1.0416 1.0454 1.0468 1.0367 1.0566 1.0635 1.1007 1.0970 1.0912 1.1011 1.0944 1.0947 1.1039 1.1003 1.1022 1.0992 1.0974 1.0992 1.0993 1.0988 1.0989 1.0980 1.0985 1.0665</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="138">0.0008 0.0012 0.0016 0.0035 0.0041 0.0094 0.0104 0.0172 0.0143 0.0280 0.0292 0.0287 0.0455 0.0277 0.0338 0.0517 0.0465 0.0728 0.0639 0.0531 0.0837 0.1087 0.1835 0.1647 0.1849 0.2135 0.1986 0.2504 0.3103 0.4036 0.3674 0.4312 0.4403 0.3632 0.8153 0.6325 0.7837 0.6836 0.7375 0.8080 0.9289 0.5834 0.8302 0.8847 0.9062 0.7745 0.9452 0.8673 0.9023 1.1564 1.1697 1.8936 1.0672 1.0716 1.2555 1.5500 1.3135 1.4106 1.1824 1.5062 1.7412 1.6373 1.4639 1.2022 1.2739 1.2087 1.1361 1.2242 1.1638 1.2442 1.2295 1.1492 1.1156 1.1778 1.3060 1.1378 1.4275 1.4906 1.4804 1.5293 1.5977 1.6115 1.6518 1.5569 1.5796 1.3593 1.3974 1.3861 1.3880 1.6215 1.3333 1.3350 1.3410 1.3608 1.3670 1.3310 1.3595 1.3524 1.3540 1.3730 1.3769 1.3637 1.4077 1.3771 1.3744 1.4012 5.3654 5.4921 5.4041 5.4262 5.4518 5.5344 5.4771 5.4164 5.3931 5.4225 5.4324 5.3869 5.4998 5.5569 5.7861 5.7762 5.7569 5.8511 5.8266 5.8556 5.9760 5.9664 5.9991 6.0495 6.0552 6.0716 6.0768 6.0780 6.0861 6.0919 6.1199 8.0119</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="138">0.1351 0.4649 0.0027 0.6390 1.0936 0.6443 0.0028 0.0283 0.3680 5.6877 0.0692 0.2577 0.9683 0.1199 2.6766 24.4323 0.3972 0.4567 1.1911 93.9894 26.1726 7.6431 1.0005 0.0341 2.4929 0.3227 0.3548 2.3801 2.2080 1.9277 10.3004 5.4394 8.4461 5.4337 1.0680 0.9902 7.2830 8.1328 5.4826 3.7031 0.9559 3.7685 10.5071 9.1734 13.2740 3.3314 4.3620 1.5733 3.2099 3.2501 20.5487 3.7837 23.3880 11.8576 3.0171 2.1798 4.5341 1.8600 1.7222 2.4263 5.9638 4.3904 9.7810 9.8727 6.0337 7.7169 2.2584 2.9958 4.8516 14.8055 15.1965 0.3381 1.1682 3.1743 4.6016 1.2685 5.3140 2.0886 4.5063 2.4967 0.4403 0.1596 3.0562 1.2023 2.0179 20.9114 11.8447 25.8816 15.6345 2.2732 4.3539 0.3364 1.0395 4.3549 6.5885 2.0667 3.9031 5.4599 0.3117 9.4705 10.2411 5.3167 7.9958 25.1991 27.3336 10.3558 77.0035 14.6719 34.2514 8.5777 8.0042 6.4872 46.9546 44.9077 28.8968 78.2772 25.9367 29.2792 14.4812 61.3803 54.0939 14.8384 44.3881 0.1512 15.0853 13.9755 95.0979 69.9426 119.0882 7.7940 44.2654 64.8737 65.8752 83.5215 82.3099 43.0254 54.6568 2.7689</array>
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               <property>
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                        y3="-4.084625"
                        z3="0.669109"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.027565"
                        y3="-3.439755"
                        z3="-0.68843"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.944963"
                        y3="2.144315"
                        z3="-0.47743"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.537835"
                        y3="1.45585"
                        z3="-1.67116"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.675758"
                        y3="2.35992"
                        z3="-0.397368"/>
                  <atom elementType="H"
                        id="a37"
                        x3="4.904511"
                        y3="-1.290975"
                        z3="-0.310483"/>
                  <atom elementType="H"
                        id="a38"
                        x3="3.294425"
                        y3="-1.982756"
                        z3="-0.602981"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.135368"
                        y3="-1.109852"
                        z3="-1.917139"/>
                  <atom elementType="H"
                        id="a40"
                        x3="6.113117"
                        y3="2.31319"
                        z3="0.015088"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.100206"
                        y3="0.512434"
                        z3="0.078317"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.645386"
                        y3="0.929087"
                        z3="1.805361"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.031226"
                        y3="1.678615"
                        z3="1.986522"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.429704"
                        y3="2.679175"
                        z3="1.507204"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.73242"
                        y3="0.802372"
                        z3="-0.613314"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.782413"
                        y3="1.367628"
                        z3="-2.018892"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.411179"
                        y3="2.547576"
                        z3="-0.829512"/>
                  <atom elementType="H"
                        id="a48"
                        x3="5.844224"
                        y3="1.511909"
                        z3="2.262748"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a48" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a17" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a24" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a35" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a39" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a14 a40" order="S"/>
                  <bond atomRefs2="a14 a41" order="S"/>
                  <bond atomRefs2="a15 a42" order="S"/>
                  <bond atomRefs2="a15 a44" order="S"/>
                  <bond atomRefs2="a15 a43" order="S"/>
                  <bond atomRefs2="a16 a45" order="S"/>
                  <bond atomRefs2="a16 a46" order="S"/>
                  <bond atomRefs2="a16 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.15989999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H32O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h13-16H,5-12H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,16,10,13,8,5,9,4,3,6,12,14,11,2,7,1/E:(1,2)/rA:48OCCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s6;s4;s8;s2;s9;s7;s7;s1s12;s11;s11;s2;s3;s3;s4;s4;s5;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s10;s11;s12;s12;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
