<?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-KIMIK2021</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000067247</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Jun-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="-1.4731"
                        y3="1.6203"
                        z3="0.3120"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.4610"
                        y3="-1.5558"
                        z3="0.5333"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-3.6249"
                        y3="0.5477"
                        z3="-1.2053"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.6235"
                        y3="-0.6928"
                        z3="-1.0985"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.8549"
                        y3="-0.2711"
                        z3="-0.1561"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.8693"
                        y3="0.2301"
                        z3="-0.1990"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.0121"
                        y3="0.1547"
                        z3="2.2623"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.1393"
                        y3="-0.4367"
                        z3="1.4813"/>
                  <atom elementType="C" id="a9" x3="1.1366" y3="0.6447" z3="1.4052"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.8272"
                        y3="0.3220"
                        z3="0.5341"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.8143"
                        y3="-0.2393"
                        z3="0.5837"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.7242"
                        y3="-0.3287"
                        z3="-1.8438"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.6538"
                        y3="1.0262"
                        z3="-2.3062"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.3188"
                        y3="1.8040"
                        z3="-0.6317"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.7497"
                        y3="0.0643"
                        z3="-1.8669"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.6819"
                        y3="-1.3408"
                        z3="-2.1596"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.3354"
                        y3="-1.8891"
                        z3="-0.3857"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.2389"
                        y3="-1.5755"
                        z3="0.0401"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.2301"
                        y3="1.5766"
                        z3="-0.1480"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.5010"
                        y3="-1.7646"
                        z3="1.7077"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.4812"
                        y3="1.9842"
                        z3="1.4682"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.5508"
                        y3="-2.3339"
                        z3="0.9873"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.5359"
                        y3="2.4535"
                        z3="0.6857"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.4111"
                        y3="0.9671"
                        z3="2.8848"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.3914"
                        y3="-0.5645"
                        z3="2.9883"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.2693"
                        y3="0.2492"
                        z3="-2.6022"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.3173"
                        y3="-1.1957"
                        z3="-2.3785"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.4815"
                        y3="-0.6539"
                        z3="-1.1203"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.0671"
                        y3="0.1898"
                        z3="-2.7049"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.2086"
                        y3="1.4615"
                        z3="-3.1465"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.9504"
                        y3="1.7947"
                        z3="-1.9750"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.9286"
                        y3="2.3019"
                        z3="-1.3951"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.9815"
                        y3="1.5345"
                        z3="0.1991"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.6150"
                        y3="2.5511"
                        z3="-0.2545"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.2866"
                        y3="-0.6239"
                        z3="-2.5329"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.3510"
                        y3="0.8550"
                        z3="-2.5139"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.5043"
                        y3="0.4842"
                        z3="-1.1911"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.1118"
                        y3="-0.5711"
                        z3="-2.6935"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.2605"
                        y3="-1.8972"
                        z3="-2.9069"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.9646"
                        y3="-2.0463"
                        z3="-1.7314"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.9281"
                        y3="-2.4802"
                        z3="-1.0936"/>
                  <atom elementType="H"
                        id="a42"
                        x3="5.0120"
                        y3="-1.5204"
                        z3="0.3941"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.6297"
                        y3="-2.5739"
                        z3="0.0932"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.0384"
                        y3="-2.0936"
                        z3="-0.4711"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.0355"
                        y3="2.0196"
                        z3="-0.7207"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.9786"
                        y3="-2.3697"
                        z3="2.4439"/>
                  <atom elementType="H"
                        id="a47"
                        x3="0.9522"
                        y3="2.6779"
                        z3="2.1151"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.8321"
                        y3="-3.3679"
                        z3="1.1654"/>
                  <atom elementType="H"
                        id="a49"
                        x3="2.8166"
                        y3="3.5021"
                        z3="0.7270"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.1665"
                        y3="2.0167"
                        z3="1.1431"/>
                  <atom elementType="H"
                        id="a51"
                        x3="1.1497"
                        y3="-1.8386"
                        z3="1.4080"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a50" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a51" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
               </bondArray>
               <formula concise="C 21 H 28 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.22349999999983</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/C21H28O2/c1-20(2,3)16-11-7-9-14(18(16)22)13-15-10-8-12-17(19(15)23)21(4,5)6/h7-12,22-23H,13H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,15,16,17,22,23,20,21,18,19,7,8,9,5,6,10,11,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:51OOCCC3C3CC3C3C3C3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s1s5s8;s2s6s9;s3;s3;s3;s4;s4;s4;s5;s6;s8;s9;s18s20;s19s21;s7;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s1;s2;/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-4024.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=000067247.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">000067247</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="52">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 7 8 8 9 9 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">10 50 11 51 5 12 13 14 6 15 16 17 10 18 11 19 8 9 24 25 10 20 11 21 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 22 44 23 45 22 46 23 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.3639 0.9705 1.364 0.9706 1.5376 1.5441 1.544 1.5456 1.4932 1.5595 1.5596 1.564 1.3727 1.3738 1.395 1.3949 1.4934 1.5147 1.0985 1.0987 1.395 1.3948 1.3841 1.3845 1.0983 1.0969 1.0967 1.0967 1.097 1.0932 1.0966 1.0964 1.0935 1.0979 1.0967 1.0966 1.0966 1.0967 1.0934 1.0963 1.0963 1.0938 1.3949 1.0812 1.395 1.083 1.3947 1.0868 1.3946 1.0861 1.0863 1.0863</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="92">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 A92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">10 11 5 5 5 12 12 13 6 6 6 15 15 16 3 3 10 4 4 11 8 8 8 9 9 24 7 7 10 7 7 11 1 1 5 2 2 6 3 3 3 26 26 27 3 3 3 29 29 30 3 3 3 32 32 33 4 4 4 35 35 36 4 4 4 38 38 39 4 4 4 41 41 42 5 5 22 6 6 23 8 8 22 9 9 23 18 18 20 19 19 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">50 51 12 13 14 13 14 14 15 16 17 16 17 17 10 18 18 11 19 19 9 24 25 24 25 25 10 20 20 11 21 21 5 8 8 6 9 9 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 22 44 44 23 45 45 22 46 46 23 47 47 20 48 48 21 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">109.3518 109.3298 109.6605 109.6701 113.8563 109.1978 107.1686 107.1625 111.1932 111.2046 115.3486 107.6063 105.4976 105.4907 119.205 117.5866 123.2084 120.7976 119.2085 119.9938 113.8657 108.3649 111.3176 110.9087 107.888 104.0665 120.7911 119.2002 120.0087 120.0388 118.4233 121.5379 121.5855 120.0163 118.3982 119.9951 120.7679 119.237 109.8911 112.7122 112.7758 105.272 105.596 110.0823 111.0589 110.552 113.9871 107.1403 107.5814 106.1729 111.1222 110.6584 113.2285 107.6384 106.728 107.1925 110.3484 112.2202 112.2841 105.7736 106.1021 109.7351 110.7009 110.8462 113.4341 107.3747 107.6075 106.5942 111.3601 110.357 112.6297 107.8776 107.0962 107.2973 118.3789 126.4518 115.1692 119.9951 124.6012 115.4036 119.9982 121.0243 118.9771 119.2261 121.5887 119.1848 120.0076 120.0731 119.9192 120.0101 120.0615 119.9283</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="130">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 D130</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="130">50 50 51 51 12 12 13 13 14 14 5 5 5 13 13 13 14 14 14 5 5 5 12 12 12 14 14 14 5 5 5 12 12 12 13 13 13 15 15 16 16 17 17 6 6 6 16 16 16 17 17 17 6 6 6 15 15 15 17 17 17 6 6 6 15 15 15 16 16 16 3 3 18 18 3 3 10 10 4 4 19 19 4 4 11 11 9 9 24 24 25 25 8 8 24 24 25 25 7 7 20 20 7 7 10 10 7 7 21 21 7 7 11 11 5 5 44 44 6 6 45 45 8 8 46 46 9 9 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="130">1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="130">10 10 11 11 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 10 10 18 18 18 18 11 11 11 11 19 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 20 20 20 20 11 11 11 11 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="130">5 8 6 9 10 18 10 18 10 18 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 11 19 11 19 11 19 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 1 8 1 8 22 44 22 44 2 9 2 9 23 45 23 45 10 20 10 20 10 20 11 21 11 21 11 21 1 5 1 5 22 46 22 46 2 6 2 6 23 47 23 47 20 48 20 48 21 49 21 49 18 48 18 48 19 49 19 49</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="130">146.4745 -33.5478 146.4131 -33.6177 179.9406 0.0067 60.0373 -119.8966 -60.0106 120.0555 -179.3598 -62.2883 63.1237 -59.1684 57.9032 -176.6848 56.5919 173.6634 -60.9246 51.5101 170.3021 -70.1987 -68.6754 50.1166 169.6158 175.5605 -65.6476 53.8516 -174.7599 -55.2345 65.1355 -53.3163 66.2092 -173.4208 63.7886 -176.686 -56.316 179.9404 -0.0002 60.0458 -119.8948 -60.0068 120.0527 -179.2873 -61.5971 62.5699 -57.2786 60.4115 -175.4215 54.9791 172.6692 -63.1638 52.4938 171.538 -68.5863 -69.5078 49.5365 169.4121 178.2299 -62.7259 57.1498 -175.8002 -56.0184 63.8669 -52.6743 67.1074 -173.0072 61.0645 -179.1538 -59.2684 0.0304 -179.9477 179.9603 -0.0178 179.9469 -0.1603 0.0159 179.9087 0.0239 -179.9457 179.964 -0.0056 179.9429 -0.158 0.0019 179.9009 -59.9568 119.9985 63.9651 -116.0796 177.8217 -2.223 -59.9619 120.0052 177.5019 -2.531 64.1296 -115.9033 -0.0051 179.9734 -179.96 0.0184 -179.9737 0.2502 -0.0181 -179.7941 0.0052 179.9745 -179.9609 0.0085 -179.9739 0.248 -0.0073 -179.7854 -0.0147 179.9374 -179.9195 0.0326 -0.0008 179.9391 -179.9088 0.0311 0.0162 -179.936 179.7968 -0.1553 0.0034 -179.9366 179.7869 -0.1531</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="130">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">284</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">306</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">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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= 18915 NPrTT= 94962 LenC2= 16760 LenP2D= 52129.</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= 286 RedAO= T EigKep= 3.82D-04 NBF= 286</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</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 12 out of a maximum of 284</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="147">0.00227 0.00230 0.00230 0.00232 0.00244 0.00273 0.00631 0.00826 0.00961 0.01025 0.01361 0.01535 0.01616 0.01652 0.01703 0.02063 0.02094 0.02157 0.02158 0.02159 0.02170 0.02182 0.02195 0.02204 0.02244 0.02266 0.02349 0.02393 0.02620 0.03590 0.05082 0.05146 0.05173 0.05201 0.05210 0.05281 0.05410 0.05425 0.05435 0.05435 0.05506 0.05607 0.05610 0.05623 0.05626 0.05647 0.05719 0.05939 0.06357 0.06461 0.10552 0.13109 0.14508 0.14857 0.15428 0.15609 0.15707 0.15928 0.15965 0.15993 0.15997 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.16031 0.16049 0.16174 0.16216 0.16530 0.18013 0.21321 0.21793 0.22097 0.22793 0.23443 0.23596 0.24313 0.24891 0.24977 0.25620 0.26553 0.26757 0.26818 0.27350 0.28117 0.28170 0.28948 0.30270 0.30850 0.33002 0.33678 0.33803 0.33847 0.33873 0.33918 0.33968 0.34014 0.34039 0.34050 0.34053 0.34056 0.34061 0.34064 0.34077 0.34081 0.34097 0.34184 0.34424 0.34487 0.34550 0.34804 0.35120 0.35209 0.35243 0.35246 0.35546 0.35903 0.36781 0.41974 0.42789 0.43263 0.44425 0.44741 0.45307 0.46251 0.46644 0.47664 0.48725 0.49342 0.50246 0.51009 0.51579 0.52171 0.53432 0.54434</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.01483315D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00198956 0.00000144 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000063 0.00000006 0.00000006</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="274">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 A92 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 D130</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">0.000213 0.000031 0.007191 0.001990</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">-7.153579e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">1 1 2 2 3 3 3 3 4 4 4 4 5 5 6 6 7 7 7 7 8 8 9 9 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">10 50 11 51 5 12 13 14 6 15 16 17 10 18 11 19 8 9 24 25 10 20 11 21 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 22 44 23 45 22 46 23 47 48 49</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="52">1.4069 0.9986 1.4069 0.9988 1.5487 1.5523 1.56 1.5601 1.5489 1.5523 1.56 1.56 1.4293 1.4185 1.4293 1.4185 1.5321 1.5323 1.108 1.108 1.4283 1.4173 1.4281 1.4174 1.1052 1.1061 1.1061 1.106 1.1066 1.1011 1.1065 1.1061 1.1011 1.1051 1.106 1.1061 1.1061 1.1065 1.1011 1.1066 1.1061 1.101 1.4128 1.0929 1.4127 1.0929 1.4083 1.0972 1.4083 1.0973 1.0948 1.0948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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="92">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 A92</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="92">10 11 5 5 5 12 12 13 6 6 6 15 15 16 3 3 10 4 4 11 8 8 8 9 9 24 7 7 10 7 7 11 1 1 5 2 2 6 3 3 3 26 26 27 3 3 3 29 29 30 3 3 3 32 32 33 4 4 4 35 35 36 4 4 4 38 38 39 4 4 4 41 41 42 5 5 22 6 6 23 8 8 22 9 9 23 18 18 20 19 19 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="92">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="92">50 51 12 13 14 13 14 14 15 16 17 16 17 17 10 18 18 11 19 19 9 24 25 24 25 25 10 20 20 11 21 21 5 8 8 6 9 9 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 22 44 44 23 45 45 22 46 46 23 47 47 20 48 48 21 49 49</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="92">110.5115 110.59 111.9212 109.8127 109.8149 107.734 107.6854 109.8181 111.9712 109.6568 109.9011 107.7149 107.6404 109.9046 121.9345 121.6399 116.4256 121.8845 121.6605 116.4548 116.2159 109.0905 107.9502 107.8822 109.0255 106.2376 120.6916 120.3799 118.8158 120.7383 120.3407 118.8051 118.1948 119.6108 122.1772 118.0954 119.7155 122.1732 108.8825 112.1104 112.0713 107.4769 107.4815 108.6127 110.7416 109.6423 111.1501 108.0768 108.6557 108.4914 109.6414 110.7231 111.1994 108.1056 108.5008 108.5875 108.8342 112.1069 112.0163 107.4876 107.5066 108.6871 110.6785 109.6922 111.1754 108.0876 108.6539 108.4704 109.6381 110.6757 111.2366 108.04 108.5559 108.6107 122.6384 118.9795 118.3812 122.6059 118.9783 118.4149 120.3711 119.1556 120.4648 120.3758 119.1409 120.4731 119.5647 120.0851 120.3495 119.5762 120.1004 120.3225</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="92">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="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">50 50 51 51 12 12 13 13 14 14 5 5 5 13 13 13 14 14 14 5 5 5 12 12 12 14 14 14 5 5 5 12 12 12 13 13 13 15 15 16 16 17 17 6 6 6 16 16 16 17 17 17 6 6 6 15 15 15 17 17 17 6 6 6 15 15 15 16 16 16 3 3 18 18 3 3 10 10 4 4 19 19 4 4 11 11 9 9 24 24 25 25 8 8 24 24 25 25 7 7 20 20 7 7 10 10 7 7 21 21 7 7 11 11 5 5 44 44 6 6 45 45 8 8 46 46 9 9 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="129">1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="129">10 10 11 11 5 5 5 5 5 5 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 10 10 10 10 18 18 18 18 11 11 11 11 19 19 19 19 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 20 20 20 20 11 11 11 11 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="129">5 8 6 9 10 18 10 18 10 18 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 11 19 11 19 11 19 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 1 8 1 8 22 44 22 44 2 9 2 9 23 45 23 45 10 20 10 20 10 20 11 21 11 21 11 21 1 5 1 5 22 46 22 46 2 6 2 6 23 47 23 47 20 48 20 48 21 49 21 49 18 48 18 48 19 49 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="129">-164.3134 17.159 -164.0418 17.3755 -179.5161 0.4247 60.8814 -119.1778 -59.973 119.9678 179.999 -61.214 61.2303 -59.1849 59.6021 -177.9536 59.2121 177.9991 -59.5566 60.7912 -180.035 -60.0903 -61.3381 57.8358 177.7804 -178.3563 -59.1825 60.7622 179.6713 -61.1314 59.6843 -58.2284 60.9689 -178.2154 58.8201 178.0175 -61.1669 -179.4063 0.7623 61.0871 -118.7443 -59.83 120.3386 179.8415 -61.3917 61.1066 -59.5176 59.2492 -178.2525 58.9469 177.7137 -59.788 61.3351 -179.4854 -59.5183 -60.7495 58.43 178.3971 -177.75 -58.5705 61.3966 -179.6179 -60.533 60.3048 -57.4328 61.6521 -177.5101 59.6143 178.6992 -60.463 0.7998 179.2874 -179.1439 -0.6563 179.938 0.2785 -0.1181 -179.7776 0.9245 179.4702 -179.2358 -0.6901 179.655 0.0085 -0.1851 -179.8316 -53.9826 129.9218 68.1992 -107.8964 -176.7669 7.1375 -53.489 130.4716 -176.305 7.6557 68.7309 -107.3084 3.2535 -175.2133 179.4093 0.9424 175.7231 -3.222 -0.445 -179.3901 3.504 -175.0189 179.6032 1.0803 175.5261 -3.3215 -0.589 -179.4366 0.5913 -179.7198 -179.7472 -0.0583 0.6519 -179.6884 -179.6997 -0.04 -0.2953 -179.9833 178.6359 -1.0522 -0.2467 -179.9056 178.5854</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="129">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.4731"
                                 y3="1.6203"
                                 z3="0.3120">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.4610"
                                 y3="-1.5558"
                                 z3="0.5333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.6249"
                                 y3="0.5477"
                                 z3="-1.2053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.6235"
                                 y3="-0.6928"
                                 z3="-1.0985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.8549"
                                 y3="-0.2711"
                                 z3="-0.1561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.8693"
                                 y3="0.2301"
                                 z3="-0.1990">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.0121"
                                 y3="0.1547"
                                 z3="2.2623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.1393"
                                 y3="-0.4367"
                                 z3="1.4813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.1366" y3="0.6447" z3="1.4052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.8272"
                                 y3="0.3220"
                                 z3="0.5341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.8143"
                                 y3="-0.2393"
                                 z3="0.5837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.7242"
                                 y3="-0.3287"
                                 z3="-1.8438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.6538"
                                 y3="1.0262"
                                 z3="-2.3062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.3188"
                                 y3="1.8040"
                                 z3="-0.6317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.7497"
                                 y3="0.0643"
                                 z3="-1.8669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.6819"
                                 y3="-1.3408"
                                 z3="-2.1596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.3354"
                                 y3="-1.8891"
                                 z3="-0.3857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.2389"
                                 y3="-1.5755"
                                 z3="0.0401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.2301"
                                 y3="1.5766"
                                 z3="-0.1480">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.5010"
                                 y3="-1.7646"
                                 z3="1.7077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.4812"
                                 y3="1.9842"
                                 z3="1.4682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.5508"
                                 y3="-2.3339"
                                 z3="0.9873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.5359"
                                 y3="2.4535"
                                 z3="0.6857">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.4111"
                                 y3="0.9671"
                                 z3="2.8848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.3914"
                                 y3="-0.5645"
                                 z3="2.9883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.2693"
                                 y3="0.2492"
                                 z3="-2.6022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.3173"
                                 y3="-1.1957"
                                 z3="-2.3785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.4815"
                                 y3="-0.6539"
                                 z3="-1.1203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.0671"
                                 y3="0.1898"
                                 z3="-2.7049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.2086"
                                 y3="1.4615"
                                 z3="-3.1465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.9504"
                                 y3="1.7947"
                                 z3="-1.9750">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.9286"
                                 y3="2.3019"
                                 z3="-1.3951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.9815"
                                 y3="1.5345"
                                 z3="0.1991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.6150"
                                 y3="2.5511"
                                 z3="-0.2545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.2866"
                                 y3="-0.6239"
                                 z3="-2.5329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.3510"
                                 y3="0.8550"
                                 z3="-2.5139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.5043"
                                 y3="0.4842"
                                 z3="-1.1911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.1118"
                                 y3="-0.5711"
                                 z3="-2.6935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.2605"
                                 y3="-1.8972"
                                 z3="-2.9069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.9646"
                                 y3="-2.0463"
                                 z3="-1.7314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.9281"
                                 y3="-2.4802"
                                 z3="-1.0936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.0120"
                                 y3="-1.5204"
                                 z3="0.3941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.6297"
                                 y3="-2.5739"
                                 z3="0.0932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.0384"
                                 y3="-2.0936"
                                 z3="-0.4711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.0355"
                                 y3="2.0196"
                                 z3="-0.7207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.9786"
                                 y3="-2.3697"
                                 z3="2.4439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="0.9522"
                                 y3="2.6779"
                                 z3="2.1151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.8321"
                                 y3="-3.3679"
                                 z3="1.1654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="2.8166"
                                 y3="3.5021"
                                 z3="0.7270">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.1665"
                                 y3="2.0167"
                                 z3="1.1431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.1497"
                                 y3="-1.8386"
                                 z3="1.4080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a50" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a51" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 28 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.22349999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H28O2/c1-20(2,3)16-11-7-9-14(18(16)22)13-15-10-8-12-17(19(15)23)21(4,5)6/h7-12,22-23H,13H2,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,15,16,17,22,23,20,21,18,19,7,8,9,5,6,10,11,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:51OOCCC3C3CC3C3C3C3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s1s5s8;s2s6s9;s3;s3;s3;s4;s4;s4;s5;s6;s8;s9;s18s20;s19s21;s7;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4395742 0.1563109 0.1539626</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="80">-9.90628 -9.90618 -9.90593 -9.90394 -9.89866 -9.89679 -9.89654 -9.89558 -9.89039 -9.89001 -9.88955 -9.88834 -9.87008 -9.86906 -9.86536 -9.86342 -9.85997 -9.85804 -0.98852 -0.98700 -0.79466 -0.78707 -0.75032 -0.73337 -0.71099 -0.67385 -0.66941 -0.66521 -0.62888 -0.60893 -0.60236 -0.60004 -0.59895 -0.56315 -0.55934 -0.55475 -0.54516 -0.50694 -0.48885 -0.48401 -0.48016 -0.43821 -0.43261 -0.42804 -0.41844 -0.40386 -0.39613 -0.39292 -0.38854 -0.38175 -0.38035 -0.37746 -0.36439 -0.36295 -0.36076 -0.34968 -0.34405 -0.33860 -0.32586 -0.32473 -0.32391 -0.31251 -0.31169 -0.30912 -0.30752 -0.30417 -0.30276 -0.29621 -0.29236 -0.28479 -0.27526 -0.27324 -0.27144 -0.27100 -0.25828 -0.25535 -0.21662 -0.21252 -0.19484 -0.19341</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="201">-0.03443 -0.02260 -0.02022 -0.01750 0.02492 0.04980 0.09540 0.09695 0.10005 0.10150 0.10722 0.10873 0.11718 0.11899 0.12619 0.13273 0.13523 0.13798 0.14011 0.14464 0.14884 0.15307 0.15764 0.16009 0.16030 0.16616 0.17396 0.17502 0.17650 0.18223 0.18709 0.18730 0.18991 0.19241 0.20020 0.20719 0.21310 0.21458 0.22016 0.22562 0.22763 0.22842 0.23711 0.24695 0.25082 0.25169 0.25652 0.26042 0.26358 0.26598 0.27756 0.28281 0.28428 0.29194 0.29960 0.30555 0.30851 0.31032 0.31305 0.31560 0.31787 0.33268 0.34475 0.34809 0.35117 0.35355 0.35623 0.35881 0.36537 0.37677 0.37826 0.38494 0.38633 0.39504 0.39702 0.40268 0.40480 0.40675 0.41209 0.41273 0.41920 0.42665 0.42745 0.43821 0.44183 0.44540 0.45121 0.46219 0.46697 0.46748 0.48059 0.48354 0.50598 0.50666 0.51071 0.51391 0.52010 0.52946 0.53386 0.54819 0.56431 0.57198 0.58218 0.58966 0.59461 0.59999 0.60276 0.63191 0.63468 0.66000 0.66744 0.68075 0.68304 0.68897 0.69782 0.71654 0.71756 0.73003 0.75722 0.77102 0.80872 0.81589 0.83961 0.85591 0.86877 0.87712 0.89294 0.91466 0.92789 0.93121 0.94226 0.94635 0.96644 0.97437 0.98449 0.98818 0.98951 0.99841 1.00864 1.01152 1.03282 1.05279 1.07034 1.07270 1.09281 1.10905 1.11589 1.12352 1.13119 1.14885 1.15980 1.16679 1.17008 1.17482 1.17545 1.17973 1.18427 1.19615 1.20584 1.21081 1.24125 1.24426 1.25738 1.27134 1.27447 1.28513 1.29599 1.31331 1.31670 1.36802 1.37998 1.40847 1.46094 1.46634 1.52673 1.53080 1.77973 1.82350 22.32169 22.38678 22.55996 22.57617 22.60463 22.60991 22.63231 22.63524 22.65537 22.65970 22.66228 22.67268 22.68094 22.70136 22.72061 22.74031 22.74836 22.76146 22.77412 22.84141 22.85293 41.55411 41.56078</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="286">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="286">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="286">-18.78518 -18.78510 -9.95144 -9.95029 -9.91616 -9.90628 -9.90618 -9.90593 -9.90394 -9.89866 -9.89679 -9.89654 -9.89558 -9.89039 -9.89001 -9.88955 -9.88834 -9.87008 -9.86906 -9.86536 -9.86342 -9.85997 -9.85804 -0.98852 -0.98700 -0.79466 -0.78707 -0.75032 -0.73337 -0.71099 -0.67385 -0.66941 -0.66521 -0.62888 -0.60893 -0.60236 -0.60004 -0.59895 -0.56315 -0.55934 -0.55475 -0.54516 -0.50694 -0.48885 -0.48401 -0.48016 -0.43821 -0.43261 -0.42804 -0.41844 -0.40386 -0.39613 -0.39292 -0.38854 -0.38175 -0.38035 -0.37746 -0.36439 -0.36295 -0.36076 -0.34968 -0.34405 -0.33860 -0.32586 -0.32473 -0.32391 -0.31251 -0.31169 -0.30912 -0.30752 -0.30417 -0.30276 -0.29621 -0.29236 -0.28479 -0.27526 -0.27324 -0.27144 -0.27100 -0.25828 -0.25535 -0.21662 -0.21252 -0.19484 -0.19341 -0.03443 -0.02260 -0.02022 -0.01750 0.02492 0.04980 0.09540 0.09695 0.10005 0.10150 0.10722 0.10873 0.11718 0.11899 0.12619 0.13273 0.13523 0.13798 0.14011 0.14464 0.14884 0.15307 0.15764 0.16009 0.16030 0.16616 0.17396 0.17502 0.17650 0.18223 0.18709 0.18730 0.18991 0.19241 0.20020 0.20719 0.21310 0.21458 0.22016 0.22562 0.22763 0.22842 0.23711 0.24695 0.25082 0.25169 0.25652 0.26042 0.26358 0.26598 0.27756 0.28281 0.28428 0.29194 0.29960 0.30555 0.30851 0.31032 0.31305 0.31560 0.31787 0.33268 0.34475 0.34809 0.35117 0.35355 0.35623 0.35881 0.36537 0.37677 0.37826 0.38494 0.38633 0.39504 0.39702 0.40268 0.40480 0.40675 0.41209 0.41273 0.41920 0.42665 0.42745 0.43821 0.44183 0.44540 0.45121 0.46219 0.46697 0.46748 0.48059 0.48354 0.50598 0.50666 0.51071 0.51391 0.52010 0.52946 0.53386 0.54819 0.56431 0.57198 0.58218 0.58966 0.59461 0.59999 0.60276 0.63191 0.63468 0.66000 0.66744 0.68075 0.68304 0.68897 0.69782 0.71654 0.71756 0.73003 0.75722 0.77102 0.80872 0.81589 0.83961 0.85591 0.86877 0.87712 0.89294 0.91466 0.92789 0.93121 0.94226 0.94635 0.96644 0.97437 0.98449 0.98818 0.98951 0.99841 1.00864 1.01152 1.03282 1.05279 1.07034 1.07270 1.09281 1.10905 1.11589 1.12352 1.13119 1.14885 1.15980 1.16679 1.17008 1.17482 1.17545 1.17973 1.18427 1.19615 1.20584 1.21081 1.24125 1.24426 1.25738 1.27134 1.27447 1.28513 1.29599 1.31331 1.31670 1.36802 1.37998 1.40847 1.46094 1.46634 1.52673 1.53080 1.77973 1.82350 22.32169 22.38678 22.55996 22.57617 22.60463 22.60991 22.63231 22.63524 22.65537 22.65970 22.66228 22.67268 22.68094 22.70136 22.72061 22.74031 22.74836 22.76146 22.77412 22.84141 22.85293 41.55411 41.56078</array>
                     <matrix cols="286"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
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                        <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>
                        <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">51  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>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0135 0.1336 2.3721</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3759</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-139.3823 -132.7865 -133.9895</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.5379 -0.3426 0.1851</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.9962 2.5996 1.3966 2.5379 -0.3426 0.1851</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0359 6.8217 43.1761 -1.0648 -2.4435 -16.6232 1.1787 -1.4352 31.3964 -7.2398</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7657.8426 -1711.5166 -1748.1273 130.7369 -10.9939 149.4309 1.4215 3.7359 -9.2386 -1530.6909 -1586.8090 -552.6828 -1.2814 -13.0955 -20.3557</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="-1.372195"
                                 y3="1.478087"
                                 z3="0.138652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.36974"
                                 y3="-1.442369"
                                 z3="0.334375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.688512"
                                 y3="0.422619"
                                 z3="-1.280258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.694763"
                                 y3="-0.598959"
                                 z3="-1.200818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.95829"
                                 y3="-0.344845"
                                 z3="-0.150583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.96805"
                                 y3="0.316217"
                                 z3="-0.18431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.000719"
                                 y3="0.162633"
                                 z3="2.339642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.150544"
                                 y3="-0.497335"
                                 z3="1.571661">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.154095"
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                                 z3="1.492729">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 x3="-1.818856"
                                 y3="0.19941"
                                 z3="0.519105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a11"
                                 x3="1.822175"
                                 y3="-0.127117"
                                 z3="0.545973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.898568"
                                 y3="-0.375934"
                                 z3="-1.835076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.706391"
                                 y3="0.680926"
                                 z3="-2.464511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.227375"
                                 y3="1.781011"
                                 z3="-0.734087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.915111"
                                 y3="0.107781"
                                 z3="-1.8496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.712117"
                                 y3="-0.995776"
                                 z3="-2.345662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.217961"
                                 y3="-1.880756"
                                 z3="-0.481876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.387658"
                                 y3="-1.627907"
                                 z3="0.275373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.404158"
                                 y3="1.642162"
                                 z3="0.068148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.622483"
                                 y3="-1.779128"
                                 z3="1.9498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="1.631365"
                                 y3="2.026538"
                                 z3="1.696822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.736752"
                                 y3="-2.347106"
                                 z3="1.302503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.752302"
                                 y3="2.496299"
                                 z3="0.985399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.40245"
                                 y3="0.998838"
                                 z3="2.945485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.398255"
                                 y3="-0.578375"
                                 z3="3.06034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.38086"
                                 y3="0.215183"
                                 z3="-2.634756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.592333"
                                 y3="-1.343194"
                                 z3="-2.27565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.661543"
                                 y3="-0.567909"
                                 z3="-1.057607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.337458"
                                 y3="-0.274092"
                                 z3="-2.882827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.23111"
                                 y3="1.22878"
                                 z3="-3.270203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.841809"
                                 y3="1.280712"
                                 z3="-2.140056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.743316"
                                 y3="2.329512"
                                 z3="-1.544879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.953071"
                                 y3="1.613819"
                                 z3="0.083712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.407996"
                                 y3="2.410136"
                                 z3="-0.353053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.394725"
                                 y3="-0.589318"
                                 z3="-2.560429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.620313"
                                 y3="1.010256"
                                 z3="-2.416867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.675913"
                                 y3="0.393615"
                                 z3="-1.099283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.364227"
                                 y3="-0.098221"
                                 z3="-2.890384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.228043"
                                 y3="-1.65714"
                                 z3="-3.067344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="1.834348"
                                 y3="-1.52942"
                                 z3="-1.949267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.742215"
                                 y3="-2.528033"
                                 z3="-1.210428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.934349"
                                 y3="-1.615073"
                                 z3="0.317851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.390341"
                                 y3="-2.453872"
                                 z3="-0.036055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-4.25298"
                                 y3="-2.085208"
                                 z3="-0.211022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.275112"
                                 y3="2.024568"
                                 z3="-0.469945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.119524"
                                 y3="-2.315016"
                                 z3="2.764485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.127927"
                                 y3="2.669535"
                                 z3="2.429753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.101165"
                                 y3="-3.337124"
                                 z3="1.595063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="3.121142"
                                 y3="3.514692"
                                 z3="1.144855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.448215"
                                 y3="1.641866"
                                 z3="0.480038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="0.441327"
                                 y3="-1.555166"
                                 z3="0.685071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a50" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a51" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 28 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.22349999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H28O2/c1-20(2,3)16-11-7-9-14(18(16)22)13-15-10-8-12-17(19(15)23)21(4,5)6/h7-12,22-23H,13H2,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,15,16,17,22,23,20,21,18,19,7,8,9,5,6,10,11,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:51OOCCC3C3CC3C3C3C3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s1s5s8;s2s6s9;s3;s3;s3;s4;s4;s4;s5;s6;s8;s9;s18s20;s19s21;s7;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4230384 0.1501366 0.1477018</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= 270 271 272 273 273 MxSgAt= 51 MxSgA2= 51.</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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= 18915 NPrTT= 94962 LenC2= 16673 LenP2D= 51691.</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= 286 RedAO= T EigKep= 4.11D-04 NBF= 286</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</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= 274 275 275 276 276 MxSgAt= 51 MxSgA2= 51.</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">-965.591691370112</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.765514788581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173823418469</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.118459387526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.352944598944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.128692390208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010233002682</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.144986258131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016293867923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.146050974022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001064715891</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.146076102758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025128736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.146083405381</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007302623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.146280768026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000197362645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.146281217678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000449652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.146281315759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000098081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.146281655693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000339934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.146281671346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.146281671606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000260</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.146281671718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.146281671724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-966.146281672</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.627324216026e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.286179876265e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.338490694100e+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=854289641.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      267472 IEndB=      267472 NGot=   939524096 MDV=    97054264</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    97054264 LenY=    96972027</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=  41041 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">5.31440192e-03 5.25696410e-02 9.33247049e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="51">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="51">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004803679 0.026801970 -0.016369390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003717597 -0.028431393 -0.010915939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003343020 0.004773801 -0.007701315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021963796 -0.026864584 -0.028466395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039819904 0.032840497 -0.046576614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015528181 -0.008113116 -0.012417758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007325026 0.003131805 0.004871456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011325418 -0.011783634 0.014146211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028014221 0.005253977 0.024348223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009486078 -0.022826924 0.021530283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011214752 0.021942746 -0.001184570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004072381 0.007309645 -0.010818122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002757579 -0.002622750 -0.009960189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002512944 0.000814006 0.009605719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001986314 -0.006395988 -0.003731680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002652715 0.004677059 -0.004017114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002650669 0.006156167 0.010143866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006789094 -0.031750228 0.018535250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004638194 0.015847696 0.007294640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005495638 -0.007570183 -0.000027796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009898058 0.014377706 -0.003092761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000718269 -0.014765026 0.006797889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000066542 0.013736277 0.003822560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003220617 0.009015216 0.004506923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003021077 -0.007860055 0.005830374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001390714 0.005689734 -0.003500961</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002558230 -0.005597295 -0.000070189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001683503 -0.003273093 0.004862261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003423604 -0.005226336 -0.002589458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005769062 0.001618239 -0.004895020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002988990 0.001792348 0.006917837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003412629 0.000167292 -0.006178502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005664581 -0.001728627 0.004936740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006610198 0.001284815 0.001472372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000516230 -0.006015361 -0.001979617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002377413 0.005804378 -0.001378497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002461118 0.003900571 0.004317636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003512544 0.004905670 -0.003653801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006008563 -0.001879617 -0.003468564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003228961 -0.001076056 0.006556184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002441558 -0.000188462 -0.006308411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005764392 0.002177980 0.004791288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006284514 -0.001606522 0.002007552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005238027 0.005498430 -0.006846364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005022775 -0.005404573 -0.005589004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004872849 -0.001947698 0.006435589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005115145 0.002697119 0.006242394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001524043 -0.006401422 0.001165419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001926510 0.006269177 -0.000074910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011268469 0.010651287 0.009749551</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011529518 -0.009806663 0.010924727</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.046576614</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010976945</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-966.194937453426</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.195003196923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065743497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.194999938518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003258405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.195225553783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000225615266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.195226003018</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000449234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.195226140645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.195226357999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000217355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.195226373429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.195226373928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.195226374082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.195226374027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000055</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">-966.195226374</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.610902266620e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.218180467203e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.305156693392e+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=854289641.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      267472 IEndB=      267472 NGot=   939524096 MDV=    97054264</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    97054264 LenY=    96972027</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=  41041 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="286">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286</array>
                     <array dataType="xsd:string" dictRef="x:label" size="286">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="286">-18.784900 -18.784481 -9.967758 -9.967525 -9.924870 -9.923779 -9.923649 -9.915375 -9.915151 -9.914322 -9.914075 -9.912300 -9.912167 -9.904785 -9.904615 -9.904419 -9.904262 -9.878274 -9.878105 -9.868337 -9.868174 -9.868032 -9.867791 -0.966868 -0.963655 -0.787530 -0.782110 -0.746930 -0.733833 -0.710812 -0.674919 -0.667802 -0.666066 -0.626272 -0.609044 -0.604268 -0.602064 -0.601962 -0.556616 -0.556029 -0.552698 -0.545138 -0.499816 -0.487892 -0.486851 -0.472355 -0.437398 -0.435787 -0.423600 -0.414088 -0.401485 -0.400148 -0.390101 -0.386083 -0.380514 -0.379594 -0.379039 -0.367635 -0.362883 -0.359351 -0.352326 -0.346309 -0.342708 -0.327697 -0.324969 -0.321580 -0.320275 -0.319444 -0.318196 -0.313509 -0.307642 -0.306655 -0.304432 -0.290798 -0.289617 -0.281225 -0.280586 -0.274585 -0.274284 -0.264988 -0.264675 -0.225488 -0.220507 -0.197739 -0.196397 -0.047200 -0.037811 -0.036301 -0.033880 0.051419 0.059788 0.083059 0.083483 0.093196 0.093559 0.103285 0.112755 0.113644 0.114554 0.117814 0.123629 0.130553 0.133481 0.137211 0.138815 0.141787 0.145406 0.150595 0.154515 0.154767 0.157577 0.165406 0.166405 0.167643 0.172623 0.174666 0.175085 0.176127 0.182016 0.183062 0.186457 0.186833 0.199355 0.213860 0.215746 0.219198 0.222589 0.228283 0.231456 0.232231 0.233827 0.244274 0.244530 0.248210 0.253092 0.254420 0.265556 0.272469 0.278724 0.288832 0.290474 0.293323 0.298522 0.303673 0.303894 0.305612 0.311334 0.324477 0.326158 0.334798 0.343665 0.344064 0.349508 0.353425 0.361959 0.365712 0.369540 0.378435 0.381190 0.383909 0.388748 0.394664 0.395683 0.399224 0.400196 0.406108 0.406790 0.410864 0.418004 0.420270 0.430824 0.440366 0.444763 0.452160 0.455442 0.460832 0.465872 0.472450 0.473120 0.499913 0.500834 0.513167 0.520925 0.524373 0.540187 0.543336 0.561638 0.563237 0.572931 0.578464 0.588982 0.605155 0.611990 0.627861 0.628534 0.629743 0.646396 0.656177 0.658010 0.669595 0.707190 0.718991 0.719504 0.756589 0.761992 0.762594 0.799859 0.806673 0.828111 0.861990 0.870546 0.888511 0.900529 0.911955 0.915796 0.944471 0.964521 0.969502 0.973430 0.978160 0.983175 0.984608 0.988967 1.002266 1.031305 1.059653 1.060185 1.065306 1.091572 1.096495 1.101416 1.105090 1.136929 1.138979 1.141504 1.150861 1.159628 1.162407 1.166594 1.175597 1.185511 1.192203 1.199562 1.200604 1.205451 1.219940 1.227520 1.251130 1.260950 1.266020 1.271150 1.281659 1.301638 1.315093 1.364898 1.378336 1.421549 1.429637 1.437005 1.499849 1.508016 1.727589 1.839793 22.333718 22.384007 22.552784 22.561957 22.588562 22.598345 22.615682 22.618039 22.647087 22.648887 22.651574 22.656614 22.673614 22.690414 22.696713 22.719511 22.723997 22.728860 22.740539 22.793920 22.803926 41.538633 41.582638</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="286">29.115917 29.115925 15.954518 15.954540 15.955831 15.953763 15.953782 15.960668 15.960665 15.954383 15.954381 15.954239 15.954259 15.954214 15.954239 15.955138 15.955126 15.956091 15.956083 15.956362 15.956359 15.956353 15.956352 2.521169 2.576641 1.561200 1.506203 1.393428 1.395032 1.471186 1.656631 1.670975 1.661957 1.526116 1.331905 1.410772 1.332180 1.332308 1.509166 1.479308 1.671890 1.560704 1.461992 1.401589 1.397771 1.553539 1.252910 1.262310 1.416251 1.313863 1.108846 1.136514 1.186431 1.180335 1.098191 1.024183 1.075386 1.102233 1.322200 1.198439 1.349605 1.353205 1.290304 1.125479 1.250132 1.176639 1.418299 1.481523 1.189293 1.627467 1.071500 1.175950 1.546048 1.425838 1.514240 1.211509 1.226091 1.420902 1.420130 1.533900 1.525153 1.277663 1.276320 1.615235 1.681748 1.437489 1.513435 1.602216 1.563528 1.656568 1.649296 1.560791 1.622589 1.132850 1.153983 1.284235 1.336940 1.099702 1.174679 1.153309 1.093858 1.216625 1.230498 1.270203 1.207539 1.176665 1.336300 1.379485 1.275584 1.263951 1.298913 1.457917 1.437895 1.114550 1.008620 0.916350 1.140710 1.318806 1.036918 0.992026 1.402326 1.503896 1.322819 1.347026 1.392551 1.206624 1.242581 1.111642 1.787571 1.214118 1.150940 1.757374 1.173046 1.575912 1.506619 1.552258 1.566389 1.345469 1.346142 1.455102 1.556465 1.262236 1.263732 1.659634 1.250299 1.221721 1.749824 1.774119 1.577892 1.644230 1.964363 1.828325 1.625592 1.837963 1.618796 2.058656 1.846909 1.740637 1.671987 1.760054 2.231338 1.754284 1.846448 1.014858 1.134221 2.108720 2.096938 2.178932 1.888538 2.262352 2.158607 2.122249 2.007645 2.174167 1.968830 2.330262 2.578413 2.491161 1.887855 1.919366 1.965021 1.735746 2.014426 2.092964 2.075987 1.921351 2.023578 2.142260 2.319825 2.105492 2.143264 2.273771 2.030838 2.967481 2.477915 2.544766 2.263013 2.149387 2.167506 2.434356 2.444352 2.167459 2.300292 2.489638 2.239150 2.352078 2.405954 2.579591 2.752444 2.319889 2.680825 2.863282 2.974383 2.894818 2.727630 2.892432 2.970185 2.966323 3.117238 3.051837 3.104860 3.075360 3.064581 3.007371 2.931310 2.821138 2.823196 2.775431 2.699947 2.642353 2.666049 2.645416 2.855656 2.877751 2.782535 2.664309 2.614382 2.627330 2.695965 2.754058 2.730594 2.737099 2.928123 2.705338 2.871397 2.876230 2.898100 2.690304 2.615845 2.826551 2.864731 2.780903 2.845665 2.981169 3.176765 3.081861 2.914183 3.019776 3.117209 3.003170 3.013647 5.094714 5.295003 57.408771 57.405994 57.412753 57.410673 57.406246 57.398645 57.402540 57.405882 57.398798 57.403708 57.398164 57.399408 57.403525 57.404509 57.386900 57.397414 57.388606 57.390256 57.401537 57.384101 57.386893 105.845461 105.840798</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.610902266620D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7584.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jun  2 01:45:17 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="286">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="286">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="286">1.13220 0.85950 0.94180 0.89544 1.29764 1.05537 1.14217 0.46913 0.26592 0.34630 1.13220 0.85950 0.94205 0.89567 1.29764 1.07040 1.12650 0.46738 0.28357 0.32875 1.17435 0.81392 0.72519 0.50712 0.85885 0.86211 0.85747 -0.00062 -0.01643 0.03113 1.17435 0.81392 0.72374 0.52222 0.85822 0.86251 0.85975 0.00498 0.00102 0.02264 1.17428 0.81374 0.75260 0.39600 0.85889 0.92553 0.85427 -0.00729 -0.13537 0.06679 1.17429 0.81376 0.75379 0.40321 0.85631 0.92796 0.84742 -0.01863 -0.15535 0.07354 1.17415 0.81404 0.71094 0.75875 0.88455 0.93451 0.90287 0.13131 0.46269 0.18354 1.17426 0.81384 0.74721 0.33665 0.85256 0.91967 0.86610 0.04607 -0.18005 -0.04405 1.17425 0.81383 0.74692 0.33456 0.85203 0.93080 0.85892 0.04567 -0.22111 -0.00066 1.17424 0.81363 0.76389 0.31955 0.91299 0.78706 0.90973 0.05745 0.09303 0.16170 1.17426 0.81362 0.76412 0.33464 0.90849 0.78486 0.90873 0.06102 0.08744 0.17450 1.17425 0.81417 0.72533 0.71796 0.89360 0.91022 0.91034 0.19719 0.20961 0.23569 1.17423 0.81423 0.72487 0.70497 0.90782 0.92544 0.88619 0.18042 0.25237 0.17901 1.17424 0.81423 0.72563 0.70043 0.91507 0.88593 0.91475 0.22095 0.18127 0.21506 1.17426 0.81418 0.72526 0.71645 0.88959 0.91314 0.90492 0.19526 0.21962 0.22341 1.17425 0.81423 0.72507 0.70618 0.90787 0.91620 0.88773 0.18380 0.23827 0.18770 1.17426 0.81423 0.72574 0.70218 0.91218 0.88409 0.91090 0.21936 0.18788 0.20875 1.17430 0.81394 0.75017 0.55240 0.88060 0.91868 0.85657 0.20592 0.06858 0.15328 1.17432 0.81395 0.75054 0.55624 0.87855 0.91771 0.84699 0.20937 0.04797 0.18476 1.17433 0.81398 0.74900 0.55097 0.87384 0.90891 0.86033 0.20827 0.10045 0.23890 1.17432 0.81397 0.74877 0.55265 0.87560 0.91922 0.85343 0.20389 0.09976 0.23607 1.17434 0.81404 0.74975 0.53215 0.86040 0.92704 0.84668 0.09862 0.17962 0.12674 1.17434 0.81405 0.74979 0.52918 0.86184 0.93577 0.83720 0.09577 0.16989 0.13284 0.51704 0.23293 0.51702 0.23121 0.51570 0.25890 0.51575 0.26309 0.51580 0.26686 0.51500 0.26564 0.51581 0.27889 0.51260 0.22163 0.51515 0.27421 0.51576 0.27203 0.51400 0.23765 0.51566 0.26097 0.51588 0.26383 0.51590 0.26738 0.51517 0.26601 0.51580 0.27897 0.51276 0.22327 0.51523 0.27404 0.51588 0.27176 0.51415 0.23923 0.52244 0.20562 0.52246 0.21060 0.52291 0.24801 0.52301 0.24485 0.52234 0.25086 0.52206 0.25112 0.49213 0.13948 0.49225 0.14026</matrix>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="51">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="51">-0.405469 -0.403670 0.186897 0.156646 0.300555 0.323699 -0.957344 0.467753 0.464793 0.006736 -0.011672 -0.788356 -0.749531 -0.747557 -0.776084 -0.741298 -0.739577 -0.374438 -0.380410 -0.478982 -0.477685 -0.309390 -0.300675 0.250026 0.251769 0.225396 0.221158 0.217345 0.219357 0.205301 0.265771 0.210630 0.212208 0.248350 0.223369 0.220292 0.216716 0.218822 0.205231 0.263971 0.210735 0.212364 0.246624 0.271941 0.266947 0.229086 0.232144 0.226800 0.226823 0.368385 0.367495</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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                        id="a21"
                        x3="1.63136531"
                        y3="2.02653782"
                        z3="1.69682181"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.7367522"
                        y3="-2.34710555"
                        z3="1.302503"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.7523018"
                        y3="2.49629869"
                        z3="0.9853994"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.40244965"
                        y3="0.99883823"
                        z3="2.94548525"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.39825482"
                        y3="-0.57837492"
                        z3="3.06034013"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.38085987"
                        y3="0.21518258"
                        z3="-2.63475555"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.59233256"
                        y3="-1.34319379"
                        z3="-2.27565005"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.66154326"
                        y3="-0.56790908"
                        z3="-1.05760662"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.33745833"
                        y3="-0.27409244"
                        z3="-2.88282745"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.23111043"
                        y3="1.22878022"
                        z3="-3.2702034"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.84180925"
                        y3="1.28071173"
                        z3="-2.14005635"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.74331606"
                        y3="2.32951174"
                        z3="-1.5448789"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.95307093"
                        y3="1.61381876"
                        z3="0.08371206"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.40799594"
                        y3="2.41013636"
                        z3="-0.35305284"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.39472537"
                        y3="-0.58931822"
                        z3="-2.56042912"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.62031337"
                        y3="1.010256"
                        z3="-2.41686721"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.67591334"
                        y3="0.39361503"
                        z3="-1.09928325"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.36422737"
                        y3="-0.09822102"
                        z3="-2.89038409"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.22804268"
                        y3="-1.65713993"
                        z3="-3.06734419"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.83434765"
                        y3="-1.52941996"
                        z3="-1.94926742"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.74221465"
                        y3="-2.52803304"
                        z3="-1.21042796"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.9343494"
                        y3="-1.61507347"
                        z3="0.31785108"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.3903412"
                        y3="-2.45387237"
                        z3="-0.03605466"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.25298035"
                        y3="-2.0852078"
                        z3="-0.21102194"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.27511224"
                        y3="2.02456809"
                        z3="-0.46994507"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.119524"
                        y3="-2.31501613"
                        z3="2.76448484"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.12792713"
                        y3="2.66953489"
                        z3="2.4297535"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.10116534"
                        y3="-3.33712445"
                        z3="1.59506253"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.12114158"
                        y3="3.51469221"
                        z3="1.14485494"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.44821514"
                        y3="1.64186568"
                        z3="0.48003801"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.44132678"
                        y3="-1.55516613"
                        z3="0.68507084"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a50" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a51" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.22349999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H28O2/c1-20(2,3)16-11-7-9-14(18(16)22)13-15-10-8-12-17(19(15)23)21(4,5)6/h7-12,22-23H,13H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,15,16,17,22,23,20,21,18,19,7,8,9,5,6,10,11,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:51OOCCC3C3CC3C3C3C3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s1s5s8;s2s6s9;s3;s3;s3;s4;s4;s4;s5;s6;s8;s9;s18s20;s19s21;s7;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s1;s2;/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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000067247</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Jun-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">147</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H28O2)]</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="-1.3722"
                        y3="1.47809"
                        z3="0.13865"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.36974"
                        y3="-1.44237"
                        z3="0.33438"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-3.68851"
                        y3="0.42262"
                        z3="-1.28026"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.69476"
                        y3="-0.59896"
                        z3="-1.20082"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-2.95829"
                        y3="-0.34485"
                        z3="-0.15058"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.96805"
                        y3="0.31622"
                        z3="-0.18431"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.00072"
                        y3="0.16263"
                        z3="2.33964"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.15054"
                        y3="-0.49734"
                        z3="1.57166"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.1541"
                        y3="0.7076"
                        z3="1.49273"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.81886"
                        y3="0.19941"
                        z3="0.51911"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.82218"
                        y3="-0.12712"
                        z3="0.54597"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.89857"
                        y3="-0.37593"
                        z3="-1.83508"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.70639"
                        y3="0.68093"
                        z3="-2.46451"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.22738"
                        y3="1.78101"
                        z3="-0.73409"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.91511"
                        y3="0.10778"
                        z3="-1.8496"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.71212"
                        y3="-0.99578"
                        z3="-2.34566"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.21796"
                        y3="-1.88076"
                        z3="-0.48188"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.38766"
                        y3="-1.62791"
                        z3="0.27537"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.40416"
                        y3="1.64216"
                        z3="0.06815"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.62248"
                        y3="-1.77913"
                        z3="1.9498"/>
                  <atom elementType="C"
                        id="a21"
                        x3="1.63137"
                        y3="2.02654"
                        z3="1.69682"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.73675"
                        y3="-2.34711"
                        z3="1.3025"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.7523"
                        y3="2.4963"
                        z3="0.9854"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.40245"
                        y3="0.99884"
                        z3="2.94549"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.39826"
                        y3="-0.57838"
                        z3="3.06034"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.38086"
                        y3="0.21518"
                        z3="-2.63476"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.59233"
                        y3="-1.34319"
                        z3="-2.27565"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-5.66154"
                        y3="-0.56791"
                        z3="-1.05761"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.33746"
                        y3="-0.27409"
                        z3="-2.88283"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.23111"
                        y3="1.22878"
                        z3="-3.2702"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-1.84181"
                        y3="1.28071"
                        z3="-2.14006"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.74332"
                        y3="2.32951"
                        z3="-1.54488"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.95307"
                        y3="1.61382"
                        z3="0.08371"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.4080"
                        y3="2.41014"
                        z3="-0.35305"/>
                  <atom elementType="H"
                        id="a35"
                        x3="5.39473"
                        y3="-0.58932"
                        z3="-2.56043"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.62031"
                        y3="1.01026"
                        z3="-2.41687"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.67591"
                        y3="0.39362"
                        z3="-1.09928"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.36423"
                        y3="-0.09822"
                        z3="-2.89038"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.22804"
                        y3="-1.65714"
                        z3="-3.06734"/>
                  <atom elementType="H"
                        id="a40"
                        x3="1.83435"
                        y3="-1.52942"
                        z3="-1.94927"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.74221"
                        y3="-2.52803"
                        z3="-1.21043"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.93435"
                        y3="-1.61507"
                        z3="0.31785"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.39034"
                        y3="-2.45387"
                        z3="-0.03606"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-4.25298"
                        y3="-2.08521"
                        z3="-0.21102"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.27511"
                        y3="2.02457"
                        z3="-0.46995"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.11952"
                        y3="-2.31502"
                        z3="2.76449"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.12793"
                        y3="2.66954"
                        z3="2.42975"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.10116"
                        y3="-3.33712"
                        z3="1.59506"/>
                  <atom elementType="H"
                        id="a49"
                        x3="3.12114"
                        y3="3.51469"
                        z3="1.14486"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.44822"
                        y3="1.64187"
                        z3="0.48004"/>
                  <atom elementType="H"
                        id="a51"
                        x3="0.44133"
                        y3="-1.55517"
                        z3="0.68507"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a50" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a2 a51" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a30" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a32" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a35" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a38" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a47" order="S"/>
                  <bond atomRefs2="a22 a48" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
               </bondArray>
               <formula concise="C 21 H 28 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">284.22349999999983</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/C21H28O2/c1-20(2,3)16-11-7-9-14(18(16)22)13-15-10-8-12-17(19(15)23)21(4,5)6/h7-12,22-23H,13H2,1-6H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,15,16,17,22,23,20,21,18,19,7,8,9,5,6,10,11,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:51OOCCC3C3CC3C3C3C3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s1s5s8;s2s6s9;s3;s3;s3;s4;s4;s4;s5;s6;s8;s9;s18s20;s19s21;s7;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s1;s2;/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-5776.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=000067247-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">000067247</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000267 0.000068 0.072367 0.024244</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">-1.816528e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1985.7382891916</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">286</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">664</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">286</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">85</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">85</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H28O2</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="1.346059"
                                 y3="-0.335331"
                                 z3="-1.487686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.338808"
                                 y3="-0.274434"
                                 z3="1.491132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.683025"
                                 y3="1.163919"
                                 z3="-0.602541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.679084"
                                 y3="1.187738"
                                 z3="0.564279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.967334"
                                 y3="0.105667"
                                 z3="0.272832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.970697"
                                 y3="0.095055"
                                 z3="-0.274278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.000603"
                                 y3="-2.412677"
                                 z3="0.037718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.162138"
                                 y3="-1.593396"
                                 z3="0.60716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.165401"
                                 y3="-1.61314"
                                 z3="-0.555438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.817269"
                                 y3="-0.605792"
                                 z3="-0.189966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.816757"
                                 y3="-0.596967"
                                 z3="0.207817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.908581"
                                 y3="1.782565"
                                 z3="0.122053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.696594"
                                 y3="2.323748"
                                 z3="-0.942379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.195206"
                                 y3="0.502272"
                                 z3="-1.919278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.912626"
                                 y3="1.776152"
                                 z3="-0.171785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.68843"
                                 y3="2.360304"
                                 z3="0.842521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.177637"
                                 y3="0.582331"
                                 z3="1.912813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.421319"
                                 y3="-0.209718"
                                 z3="1.579153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.432546"
                                 y3="-0.269139"
                                 z3="-1.565058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.658682"
                                 y3="-1.861338"
                                 z3="1.907299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.668248"
                                 y3="-1.92846"
                                 z3="-1.842589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.784037"
                                 y3="-1.170103"
                                 z3="2.396132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.797775"
                                 y3="-1.257545"
                                 z3="-2.349874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.384573"
                                 y3="-3.08876"
                                 z3="-0.751093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.385445"
                                 y3="-3.066416"
                                 z3="0.845308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.379666"
                                 y3="2.527661"
                                 z3="-0.544598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.621353"
                                 y3="2.305013"
                                 z3="1.053732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.674798"
                                 y3="1.022801"
                                 z3="0.365188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.346432"
                                 y3="2.823102"
                                 z3="-0.019779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.210939"
                                 y3="3.07845"
                                 z3="-1.567268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.820402"
                                 y3="1.95092"
                                 z3="-1.495374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.700765"
                                 y3="1.262019"
                                 z3="-2.54508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.923653"
                                 y3="-0.299718"
                                 z3="-1.696657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.363616"
                                 y3="0.070466"
                                 z3="-2.497523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.378322"
                                 y3="2.545083"
                                 z3="0.470965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.635139"
                                 y3="2.263411"
                                 z3="-1.125062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.679154"
                                 y3="1.005703"
                                 z3="-0.377554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.357775"
                                 y3="2.825412"
                                 z3="-0.104948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.19112"
                                 y3="3.137063"
                                 z3="1.449443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.800649"
                                 y3="2.009239"
                                 z3="1.391139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.688924"
                                 y3="1.364745"
                                 z3="2.505276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.89939"
                                 y3="-0.235713"
                                 z3="1.730494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.339252"
                                 y3="0.185508"
                                 z3="2.505953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.295557"
                                 y3="0.312247"
                                 z3="1.976324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.310519"
                                 y3="0.236043"
                                 z3="-1.975296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.165856"
                                 y3="-2.626071"
                                 z3="2.520619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.177692"
                                 y3="-2.714828"
                                 z3="-2.430011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.167454"
                                 y3="-1.377548"
                                 z3="3.400364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.186365"
                                 y3="-1.502875"
                                 z3="-3.343556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="0.418929"
                                 y3="-0.687556"
                                 z3="-1.603763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-0.408534"
                                 y3="-0.616122"
                                 z3="1.615637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a50" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a2 a51" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a30" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a32" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a35" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a38" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a47" order="S"/>
                           <bond atomRefs2="a22 a48" order="S"/>
                           <bond atomRefs2="a23 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 28 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">284.22349999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H28O2/c1-20(2,3)16-11-7-9-14(18(16)22)13-15-10-8-12-17(19(15)23)21(4,5)6/h7-12,22-23H,13H2,1-6H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12,13,14,15,16,17,22,23,20,21,18,19,7,8,9,5,6,10,11,3,4,1,2/E:(1,2,3,4,5,6)(7,8)(9,10)(11,12)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:51OOCCC3C3CC3C3C3C3CCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;;s7;s7;s1s5s8;s2s6s9;s3;s3;s3;s4;s4;s4;s5;s6;s8;s9;s18s20;s19s21;s7;s7;s12;s12;s12;s13;s13;s13;s14;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s17;s18;s19;s20;s21;s22;s23;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4230383 0.1501366 0.1477018</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= 18915 NPrTT= 94962 LenC2= 16673 LenP2D= 51691.</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= 286 RedAO= T EigKep= 4.11D-04 NBF= 286</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</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= 276 276 276 276 276 MxSgAt= 51 MxSgA2= 51.</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">-965.689226030632</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-965.835622031952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.146396001319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.145349170322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.309727138371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.168830145429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023480975106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.193168345119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024338199691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.194871288599</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001702943479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.194932153911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060865312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.194942822917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010669006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.195185702366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000242879449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.195185967997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000265631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.195186176512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000208514</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.195186323075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000146563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.195186344676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.195186345583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.195186345638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-966.195186345611</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">-966.195186346</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.610903680008e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.218180920145e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.305157076607e+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=854290121.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      267952 IEndB=      267952 NGot=   939524096 MDV=    97053784</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    97053784 LenY=    96971547</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=  41041 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=    51.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     52 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1</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= 939523296 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=854037017.</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= 41041 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 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 4.16D+02 7.76D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 153 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 1.13D+02 2.05D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 3.16D-01 4.17D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 6.45D-05 4.86D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 7.04D-09 9.64D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 6.28D-13 5.93D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 8.78D-16 2.60D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.26D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 693 with 156 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 234.53 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">268.946 0.458 206.456 21.259 0.554 228.188</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">416.401 1.304 364.288 60.527 2.365 472.115</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">PT6695.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Jun  2 02:13:32 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="85">-18.78490 -18.78447 -9.96777 -9.96751 -9.92487 -9.92379 -9.92364 -9.91536 -9.91516 -9.91432 -9.91406 -9.91230 -9.91215 -9.90478 -9.90460 -9.90442 -9.90425 -9.87827 -9.87812 -9.86833 -9.86818 -9.86803 -9.86780 -0.96686 -0.96365 -0.78752 -0.78210 -0.74693 -0.73383 -0.71081 -0.67492 -0.66780 -0.66606 -0.62627 -0.60904 -0.60427 -0.60206 -0.60196 -0.55661 -0.55602 -0.55269 -0.54513 -0.49980 -0.48789 -0.48685 -0.47235 -0.43739 -0.43578 -0.42359 -0.41408 -0.40148 -0.40015 -0.39010 -0.38609 -0.38051 -0.37960 -0.37904 -0.36764 -0.36288 -0.35935 -0.35232 -0.34631 -0.34271 -0.32770 -0.32497 -0.32158 -0.32027 -0.31944 -0.31820 -0.31351 -0.30764 -0.30665 -0.30443 -0.29079 -0.28961 -0.28122 -0.28058 -0.27459 -0.27428 -0.26499 -0.26468 -0.22548 -0.22050 -0.19774 -0.19639</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="201">-0.04720 -0.03781 -0.03630 -0.03388 0.05142 0.05980 0.08306 0.08349 0.09320 0.09356 0.10329 0.11276 0.11364 0.11455 0.11781 0.12363 0.13055 0.13348 0.13721 0.13881 0.14179 0.14541 0.15059 0.15452 0.15476 0.15758 0.16541 0.16640 0.16763 0.17262 0.17467 0.17508 0.17613 0.18201 0.18306 0.18646 0.18684 0.19936 0.21386 0.21575 0.21919 0.22258 0.22828 0.23146 0.23223 0.23383 0.24428 0.24454 0.24821 0.25309 0.25442 0.26556 0.27247 0.27873 0.28884 0.29048 0.29332 0.29853 0.30368 0.30390 0.30561 0.31134 0.32449 0.32617 0.33476 0.34367 0.34406 0.34951 0.35341 0.36196 0.36571 0.36954 0.37844 0.38120 0.38393 0.38876 0.39467 0.39569 0.39922 0.40020 0.40610 0.40678 0.41088 0.41802 0.42027 0.43084 0.44037 0.44477 0.45216 0.45545 0.46084 0.46588 0.47246 0.47313 0.49991 0.50084 0.51317 0.52093 0.52437 0.54020 0.54333 0.56163 0.56323 0.57294 0.57849 0.58897 0.60515 0.61200 0.62786 0.62853 0.62973 0.64637 0.65617 0.65797 0.66961 0.70719 0.71899 0.71950 0.75656 0.76201 0.76258 0.79986 0.80667 0.82812 0.86200 0.87055 0.88851 0.90053 0.91195 0.91579 0.94448 0.96453 0.96951 0.97343 0.97816 0.98318 0.98461 0.98896 1.00226 1.03130 1.05965 1.06018 1.06530 1.09157 1.09650 1.10142 1.10509 1.13695 1.13899 1.14152 1.15087 1.15963 1.16241 1.16659 1.17560 1.18551 1.19220 1.19956 1.20060 1.20545 1.21994 1.22752 1.25113 1.26096 1.26603 1.27115 1.28166 1.30164 1.31510 1.36488 1.37831 1.42154 1.42963 1.43700 1.49985 1.50801 1.72760 1.83979 22.33372 22.38401 22.55279 22.56196 22.58856 22.59835 22.61569 22.61805 22.64709 22.64889 22.65158 22.65661 22.67362 22.69042 22.69672 22.71951 22.72400 22.72886 22.74054 22.79393 22.80393 41.53864 41.58265</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="51">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="51">O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="51">-0.433040 -0.433600 0.165903 0.165741 0.288438 0.288267 -0.727114 0.266846 0.268636 0.013528 0.012951 -0.750925 -0.724677 -0.731293 -0.750344 -0.725234 -0.731019 -0.380740 -0.381186 -0.430758 -0.430781 -0.280188 -0.280110 0.248679 0.248659 0.218624 0.214129 0.214656 0.210142 0.202549 0.262688 0.202346 0.208825 0.269521 0.218565 0.214008 0.214597 0.209851 0.202790 0.262935 0.201973 0.208814 0.269588 0.257240 0.257314 0.249779 0.249461 0.227674 0.227528 0.373987 0.373778</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.059053 -0.059821 0.165903 0.165741 0.288438 0.288267 -0.229776 0.266846 0.268636 0.013528 0.012951 -0.103517 -0.049298 -0.050601 -0.103174 -0.049657 -0.050644 -0.123501 -0.123872 -0.180979 -0.181320 -0.052513 -0.052582</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">6.06935915e-03 -4.27281677e-01 6.89824165e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.68945868e+02 4.58187219e-01 2.06455541e+02 2.12588639e+01 5.53524376e-01 2.28187703e+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">-13.8097 -5.5066 -0.0004 -0.0001 0.0006 7.3959 19.4842 37.3779 51.3074</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="147">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="147">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="147">19.4717 37.1670 51.1264 70.6332 82.3564 90.0782 100.0983 168.2926 175.9692 204.2746 208.9481 226.2015 226.7688 256.7810 261.5237 267.6439 272.0383 274.2361 284.1381 304.0285 310.0452 323.5845 325.8948 328.6293 332.5505 337.9527 350.0444 388.9467 396.9121 399.9633 401.6979 476.3370 501.7725 510.4276 515.5468 528.0340 547.2292 548.6107 554.6707 565.2379 569.2293 581.3456 595.4489 645.8359 669.9330 750.0778 756.7223 777.1458 780.0884 787.4181 792.4936 833.4103 833.6634 893.3536 897.2325 916.1669 918.0254 924.2567 925.6123 934.3351 935.3134 949.1126 951.6881 953.6543 971.8569 972.6818 1020.4295 1021.9128 1032.8614 1034.1045 1083.6053 1090.2884 1134.5982 1140.1664 1173.7516 1177.4375 1178.3497 1184.9424 1186.4257 1203.2133 1203.7690 1216.1492 1217.9511 1244.6630 1253.9911 1271.5306 1272.7319 1285.6425 1291.6925 1314.2062 1369.6856 1370.3245 1374.0132 1374.2388 1385.7481 1386.3134 1399.1681 1399.3960 1422.7287 1436.3836 1454.3094 1457.6156 1457.9191 1461.7916 1463.3433 1475.9984 1476.5804 1477.3540 1478.1029 1482.4459 1482.9485 1491.6230 1492.1219 1507.0485 1508.1554 1585.8472 1590.9738 1598.5109 1605.1845 2970.7901 2971.5637 2972.4968 2975.4665 2975.9637 2979.4768 2980.0582 3024.2688 3061.2305 3061.6167 3064.6987 3065.2220 3067.9923 3069.0329 3074.1067 3074.4877 3110.2367 3111.3929 3112.9627 3113.6168 3116.5253 3117.8037 3147.9607 3148.1423 3173.1251 3174.2657 3373.9589 3392.9986</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="147">3.9705 3.9257 3.5520 3.9986 3.3722 4.0258 4.7899 3.8560 3.4260 1.9926 1.8558 1.5274 1.4686 1.6174 1.0961 1.7374 2.7829 3.0330 2.5243 3.8435 2.8983 1.3930 1.1108 1.7246 2.9279 3.1139 3.3184 2.8338 2.6352 2.7119 2.7412 3.4095 3.2173 3.1017 3.4312 1.3386 2.9034 3.7812 3.5704 1.6476 1.9110 3.7590 5.6206 4.6653 4.9668 2.7126 2.4152 3.2565 3.0205 1.8532 2.1540 3.9604 4.0270 2.7789 2.1645 1.6652 1.5766 1.6625 1.5961 1.6758 1.6625 1.2117 1.2605 1.8620 1.3341 1.3382 1.4337 1.4419 1.3818 1.3857 2.2631 2.0931 2.2202 1.9586 1.4265 1.3493 1.9909 1.7769 1.4556 2.9276 2.9252 2.4593 2.6416 1.6923 2.0555 2.4481 2.9386 1.8930 1.5279 1.7034 1.1815 1.1807 1.2740 1.2751 3.7512 3.7999 1.2211 1.2504 2.0793 2.5585 1.2695 1.0485 1.0490 1.7983 1.8563 1.1606 1.1546 1.0791 1.0511 1.1296 1.1434 1.0528 1.0529 1.0613 1.0613 5.9152 5.9103 6.8075 6.5637 1.0354 1.0353 1.0595 1.0366 1.0367 1.0374 1.0373 1.1011 1.1001 1.1000 1.0993 1.0992 1.0997 1.0998 1.0982 1.0982 1.0979 1.0976 1.0973 1.0973 1.0883 1.0882 1.0917 1.0915 1.0955 1.0950 1.0659 1.0666</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="147">0.0009 0.0032 0.0055 0.0118 0.0135 0.0192 0.0283 0.0643 0.0625 0.0490 0.0477 0.0460 0.0445 0.0628 0.0442 0.0733 0.1213 0.1344 0.1201 0.2093 0.1642 0.0859 0.0695 0.1097 0.1908 0.2095 0.2396 0.2526 0.2446 0.2556 0.2606 0.4558 0.4773 0.4761 0.5373 0.2199 0.5123 0.6705 0.6472 0.3102 0.3648 0.7485 1.1742 1.1465 1.3134 0.8992 0.8149 1.1588 1.0830 0.6770 0.7971 1.6207 1.6490 1.3067 1.0267 0.8235 0.7828 0.8367 0.8057 0.8620 0.8569 0.6431 0.6726 0.9977 0.7424 0.7460 0.8796 0.8872 0.8685 0.8731 1.5657 1.4660 1.6839 1.5001 1.1579 1.1022 1.6287 1.4700 1.2072 2.4972 2.4974 2.1431 2.3087 1.5447 1.9044 2.3320 2.8046 1.8435 1.5020 1.7334 1.3059 1.3063 1.4171 1.4188 4.2442 4.3027 1.4084 1.4427 2.4797 3.1101 1.5820 1.3125 1.3137 2.2640 2.3421 1.4897 1.4832 1.3877 1.3531 1.4626 1.4815 1.3801 1.3812 1.4202 1.4222 8.7648 8.8143 10.2487 9.9644 5.3840 5.3861 5.5155 5.4073 5.4094 5.4257 5.4275 5.9333 6.0741 6.0750 6.0831 6.0847 6.0988 6.1034 6.1147 6.1161 6.2573 6.2607 6.2648 6.2678 6.2277 6.2322 6.3740 6.3737 6.4986 6.5006 7.1492 7.2347</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="147">0.0341 0.2731 0.3790 1.1270 0.2888 0.5469 1.5385 0.0472 1.9599 0.0788 0.4739 0.1509 0.7318 0.2215 0.0658 0.1529 4.6114 0.1562 0.5739 1.6051 2.0811 0.3397 0.0942 1.4055 0.5217 11.9102 0.0572 0.8473 4.7265 0.2372 2.7714 8.6954 0.6945 3.3008 11.1982 45.1113 8.2845 1.3078 1.4817 39.4091 49.3011 1.6954 0.0018 1.9797 8.3106 23.2649 28.9300 15.8910 28.4645 33.4713 8.5929 9.2637 2.8812 4.4435 19.2669 0.0805 0.4588 1.4906 1.5625 14.6516 3.5174 0.2401 0.4049 1.4543 0.8441 1.3311 0.2332 0.2554 0.6285 0.6573 14.4223 58.8232 6.3672 34.3405 13.1199 14.7849 126.3018 2.2457 5.5903 7.5518 6.5087 5.4444 12.9133 9.3640 0.7112 8.1340 17.3730 44.1263 14.4720 18.3926 21.9915 22.3468 32.1634 1.7496 12.9522 0.9614 27.9102 14.7877 0.3028 147.5588 7.6222 0.3831 0.0026 14.2532 12.2197 7.2379 2.0852 2.4643 0.3510 4.6477 2.2593 12.1534 6.9357 23.4166 22.2239 16.6541 0.3144 1.9605 0.3532 23.3167 22.4993 22.7643 39.2048 41.4153 63.0217 43.5993 6.3777 6.6098 7.5178 14.2591 16.8455 51.7619 45.5586 91.8347 86.1879 0.7726 2.5353 21.0968 17.9086 6.1640 5.9274 16.0820 12.9423 20.9622 17.0978 15.2863 830.0045</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="51">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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      </module>
   </module>
</module>
