<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102167</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.4437"
                        y3="-0.5289"
                        z3="0.8359"/>
                  <atom elementType="O"
                        id="a2"
                        x3="6.0864"
                        y3="-0.4559"
                        z3="-1.2076"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.3859"
                        y3="0.7482"
                        z3="-0.2135"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.2461"
                        y3="-0.4789"
                        z3="0.1543"/>
                  <atom elementType="C" id="a5" x3="0.0197" y3="0.6967" z3="0.3969"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.7476"
                        y3="-0.5788"
                        z3="-0.1213"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.5592"
                        y3="-0.0819"
                        z3="-0.5573"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.2259"
                        y3="-0.7015"
                        z3="0.4158"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.5550"
                        y3="-1.7221"
                        z3="-0.4217"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.2922"
                        y3="1.9337"
                        z3="0.1106"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.1099"
                        y3="-1.8578"
                        z3="0.0903"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.7118"
                        y3="1.4311"
                        z3="-0.2490"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.8317"
                        y3="1.9472"
                        z3="0.0395"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.2431"
                        y3="1.8910"
                        z3="0.6392"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.9777"
                        y3="0.6276"
                        z3="0.1826"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.4651"
                        y3="-0.6601"
                        z3="1.6789"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.9173"
                        y3="-1.8637"
                        z3="-0.3583"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.2670"
                        y3="-1.0243"
                        z3="1.9277"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.7523"
                        y3="-0.8762"
                        z3="-0.1203"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.3065"
                        y3="2.1892"
                        z3="-1.4318"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.4292"
                        y3="-1.8711"
                        z3="-0.2237"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.2108"
                        y3="0.6758"
                        z3="-0.3557"/>
                  <atom elementType="C"
                        id="a23"
                        x3="2.9501"
                        y3="3.2272"
                        z3="0.3658"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.9861"
                        y3="-0.5482"
                        z3="-0.6672"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.0647"
                        y3="-2.1183"
                        z3="-0.9102"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.2520"
                        y3="0.7619"
                        z3="-1.3085"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.0647"
                        y3="0.6592"
                        z3="1.4883"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.8252"
                        y3="-0.4564"
                        z3="-1.2142"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.4505"
                        y3="-0.2116"
                        z3="-1.6433"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.5353"
                        y3="-1.6712"
                        z3="-1.5180"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.1078"
                        y3="-2.6312"
                        z3="-0.1617"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.2395"
                        y3="2.1869"
                        z3="1.1758"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.0073"
                        y3="2.8283"
                        z3="-0.4530"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.1309"
                        y3="-2.1291"
                        z3="1.1504"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.3448"
                        y3="-2.7050"
                        z3="-0.4347"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.3630"
                        y3="1.6125"
                        z3="0.6145"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.3150"
                        y3="2.8365"
                        z3="0.4211"/>
                  <atom elementType="H"
                        id="a38"
                        x3="0.8906"
                        y3="2.0599"
                        z3="-1.0515"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.1431"
                        y3="1.8250"
                        z3="1.7313"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.0052"
                        y3="0.1786"
                        z3="2.1290"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-3.0448"
                        y3="-1.5679"
                        z3="1.8823"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-1.5274"
                        y3="-0.7620"
                        z3="2.2314"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.6720"
                        y3="-1.7884"
                        z3="-1.4271"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.5374"
                        y3="-2.8353"
                        z3="-0.0208"/>
                  <atom elementType="H"
                        id="a45"
                        x3="3.2880"
                        y3="-0.9661"
                        z3="2.3229"/>
                  <atom elementType="H"
                        id="a46"
                        x3="1.6585"
                        y3="-0.3333"
                        z3="2.5186"/>
                  <atom elementType="H"
                        id="a47"
                        x3="1.9030"
                        y3="-2.0363"
                        z3="2.1342"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.6748"
                        y3="2.1010"
                        z3="-2.3223"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-5.3006"
                        y3="1.8031"
                        z3="-1.6795"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.4072"
                        y3="3.2538"
                        z3="-1.1956"/>
                  <atom elementType="H"
                        id="a51"
                        x3="4.8442"
                        y3="-2.6571"
                        z3="-0.8643"/>
                  <atom elementType="H"
                        id="a52"
                        x3="4.7496"
                        y3="-2.0645"
                        z3="0.8047"/>
                  <atom elementType="H"
                        id="a53"
                        x3="4.7349"
                        y3="1.6067"
                        z3="-0.5374"/>
                  <atom elementType="H"
                        id="a54"
                        x3="3.9245"
                        y3="3.2700"
                        z3="0.8644"/>
                  <atom elementType="H"
                        id="a55"
                        x3="3.0983"
                        y3="3.3937"
                        z3="-0.7068"/>
                  <atom elementType="H"
                        id="a56"
                        x3="2.3565"
                        y3="4.0635"
                        z3="0.7521"/>
                  <atom elementType="H"
                        id="a57"
                        x3="-5.1474"
                        y3="-1.8723"
                        z3="-1.9718"/>
                  <atom elementType="H"
                        id="a58"
                        x3="-4.2907"
                        y3="-2.8710"
                        z3="-0.7552"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-6.0227"
                        y3="-2.5284"
                        z3="-0.5774"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a23 a56" order="S"/>
                  <bond atomRefs2="a23 a55" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a25 a59" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
               </bondArray>
               <formula concise="C 23 H 34 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">308.2448999999998</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/C23H34O2/c1-13-10-17-18(22(4)8-6-16(25)12-19(13)22)7-9-23(5)20(17)11-14(2)21(23)15(3)24/h12-14,17-18,20-21H,6-11H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,20,25,18,16,21,11,17,9,13,10,22,14,12,19,24,5,6,15,3,7,8,4,1,2/CRV:12.3,15.3,16.3,19.3,24.1,25.1/rA:59O1O1CCCCCCCCCCCCC3CCCC3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6;s4;s3;s6s9;s7s10;s5;s13;s8s14;s4;s8;s8;s1s7;s12;s17;s15;s14;s2s21s22;s19;s3;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s16;s16;s16;s17;s17;s18;s18;s18;s20;s20;s20;s21;s21;s22;s23;s23;s23;s25;s25;s25;/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-20938.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=000102167.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">000102167</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">16 16 12 12 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 0 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="62">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 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 16 17 17 17 18 18 18 19 20 20 20 21 21 21 22 22 23 23 23 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">19 24 4 5 10 26 7 9 16 6 13 27 8 11 28 12 19 29 15 17 18 11 30 31 12 32 33 34 35 20 36 14 37 38 15 23 39 22 40 41 42 21 43 44 45 46 47 25 48 49 50 24 51 52 24 53 54 55 56 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.23 1.2293 1.543 1.5333 1.527 1.1032 1.5454 1.5346 1.5509 1.5573 1.5332 1.0953 1.5776 1.5543 1.1025 1.5516 1.4985 1.0991 1.5447 1.5582 1.5465 1.5391 1.0977 1.0953 1.5483 1.0961 1.095 1.0945 1.0955 1.5256 1.0966 1.5346 1.097 1.0984 1.5311 1.5362 1.0987 1.3463 1.0944 1.0961 1.0931 1.5179 1.0992 1.0965 1.0964 1.094 1.0951 1.5048 1.0954 1.0948 1.0951 1.5023 1.0956 1.0944 1.482 1.0836 1.0954 1.0955 1.0959 1.0929 1.0907 1.0939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="126">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 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="126">4 4 4 5 5 10 3 3 3 7 7 9 3 3 3 6 6 13 5 5 5 8 8 11 4 4 4 12 12 19 6 6 6 15 15 17 4 4 4 11 11 30 3 3 3 12 12 32 6 6 6 9 9 34 7 7 7 10 10 20 5 5 5 14 14 37 13 13 13 15 15 23 8 8 14 4 4 4 40 40 41 8 8 8 21 21 43 8 8 8 45 45 46 1 1 7 12 12 12 48 48 49 17 17 17 24 24 51 15 15 24 14 14 14 54 54 55 2 2 21 19 19 19 57 57 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="126">5 10 26 10 26 26 7 9 16 9 16 16 6 13 27 13 27 27 8 11 28 11 28 28 12 19 29 19 29 29 15 17 18 17 18 18 11 30 31 30 31 31 12 32 33 32 33 33 9 34 35 34 35 35 10 20 36 20 36 36 14 37 38 37 38 38 15 23 39 23 39 39 14 22 22 40 41 42 41 42 42 21 43 44 43 44 44 45 46 47 46 47 47 7 25 25 48 49 50 49 50 50 24 51 52 51 52 52 24 53 53 54 55 56 55 56 56 21 22 22 57 58 59 58 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="126">112.9199 103.6466 108.3073 119.0559 106.5159 105.8458 99.1852 107.6813 113.9511 114.7046 111.2659 109.7508 108.8761 111.4263 109.0985 110.0534 109.8488 107.5179 112.8545 111.7646 105.7732 113.9919 106.2705 105.3755 104.0385 113.9588 109.9152 112.3729 108.7308 107.719 109.7392 107.7377 111.9602 110.5365 108.3154 108.5539 111.679 110.2061 110.8557 108.6318 108.7677 106.537 104.0558 110.9187 111.7517 110.1675 112.5945 107.3936 113.5876 110.2686 110.0069 109.0294 107.3658 106.287 105.8138 111.6444 112.0958 112.0973 107.9318 107.266 111.4772 109.3073 110.0974 109.0839 110.0358 106.7139 110.7908 108.7765 107.8756 116.3486 106.8901 105.7265 115.5599 122.4747 121.9461 112.6101 110.7236 112.7449 107.2995 106.673 106.4197 113.675 109.4477 110.7487 107.9897 108.2699 106.4205 111.4731 112.4207 111.6166 106.8427 106.8952 107.2746 121.6412 121.6304 116.7283 111.4374 110.7394 110.5911 108.1386 107.8575 107.9466 109.8015 109.204 112.0739 108.5849 108.9356 108.1656 122.2502 122.7358 114.9129 111.2451 111.6351 110.5938 108.6256 106.9514 107.6028 121.8493 119.9095 118.1192 109.8658 110.3476 109.3633 110.3089 108.2784 108.633</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="126">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="209">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 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="209">5 5 5 10 10 10 26 26 26 4 4 4 10 10 10 26 26 26 4 4 4 5 5 5 26 26 26 3 3 3 9 9 9 16 16 16 3 3 3 7 7 7 16 16 16 3 3 3 7 7 7 9 9 9 3 3 3 13 13 13 27 27 27 3 3 3 6 6 6 27 27 27 5 5 5 11 11 11 28 28 28 5 5 5 8 8 8 28 28 28 4 4 4 19 19 19 29 29 29 4 4 12 12 29 29 6 6 17 17 18 18 6 6 6 15 15 15 18 18 18 6 6 6 15 15 15 17 17 17 4 4 4 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 7 7 7 10 10 10 36 36 36 5 5 5 37 37 37 38 38 38 13 13 23 23 39 39 13 13 13 15 15 15 39 39 39 8 8 14 14 8 8 8 43 43 43 44 44 44 1 1 1 7 7 7 17 17 51 51 52 52 15 15 53 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="209">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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="209">4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 22 22 22 22 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 24 24 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="209">7 9 16 7 9 16 7 9 16 6 13 27 6 13 27 6 13 27 12 32 33 12 32 33 12 32 33 12 19 29 12 19 29 12 19 29 11 30 31 11 30 31 11 30 31 40 41 42 40 41 42 40 41 42 8 11 28 8 11 28 8 11 28 14 37 38 14 37 38 14 37 38 15 17 18 15 17 18 15 17 18 9 34 35 9 34 35 9 34 35 10 20 36 10 20 36 10 20 36 1 25 1 25 1 25 14 22 14 22 14 22 21 43 44 21 43 44 21 43 44 45 46 47 45 46 47 45 46 47 6 34 35 6 34 35 6 34 35 7 20 36 7 20 36 7 20 36 48 49 50 48 49 50 48 49 50 15 23 39 15 23 39 15 23 39 8 22 8 22 8 22 54 55 56 54 55 56 54 55 56 24 53 24 53 24 51 52 24 51 52 24 51 52 57 58 59 57 58 59 2 22 2 22 2 22 2 21 2 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="209">178.0442 -62.2263 59.7594 47.8584 167.5879 -70.4263 -64.2456 55.4839 177.4697 59.8716 -178.5635 -60.0045 -178.2612 -56.6963 61.8627 -58.8849 62.6799 -178.7611 -35.1026 83.3338 -156.8597 -161.4973 -43.0609 76.7455 78.7835 -162.7802 -42.9737 -41.9748 -164.6894 74.2984 -156.3715 80.9139 -40.0983 78.3042 -44.4104 -165.4226 56.6909 -64.1501 178.1536 166.0248 45.1838 -72.5125 -67.8627 171.2963 53.6 62.2847 -177.5847 -58.4857 -48.8347 71.2959 -169.6051 -176.8777 -56.7471 62.3519 178.1906 -51.764 62.4058 55.7931 -174.1615 -59.9917 -62.3995 67.6459 -178.1843 -179.4818 59.8459 -57.0696 -58.6033 -179.2757 63.8088 61.0169 -59.6554 -176.571 -49.9436 -170.3468 70.3658 -178.8478 60.7491 -58.5384 65.5435 -54.8596 -174.1471 49.8543 -72.8638 170.2241 179.3072 56.5891 -60.323 -64.561 172.7208 55.8088 21.4559 143.6663 -95.9535 145.2063 -92.5833 27.7969 -95.6435 26.5669 146.9471 88.465 -91.6446 -29.5668 150.3235 -149.3072 30.5832 48.9224 -132.6495 167.612 -13.9599 -73.5767 104.8514 164.7468 43.9201 -73.1027 44.847 -75.9798 166.9974 -73.8193 165.354 48.3312 -171.8377 -51.896 68.7033 -50.7021 69.2396 -170.1611 69.3566 -170.7017 -50.1024 -52.8003 70.5977 -174.6505 68.9537 -167.6484 -52.8965 -175.4639 -52.0659 62.6859 8.2234 -113.6969 128.3936 -110.7273 127.3524 9.4428 129.4196 7.4993 -110.4103 -60.0776 60.3406 179.9593 58.4473 178.8654 -61.5159 176.7523 -62.8296 56.7891 56.5651 -174.3471 -60.1139 177.3682 -53.544 60.6892 -65.8824 63.2054 177.4386 -52.769 128.7938 -177.6773 3.8855 64.516 -113.9212 174.2335 -64.2431 55.5311 -59.8393 61.684 -178.5418 58.6043 -179.8723 -60.0981 -4.9598 178.8833 173.369 -2.7879 -56.0136 -174.9679 65.1974 65.6278 -53.3264 -173.1612 -179.5253 61.5204 -58.3144 126.0132 -112.1432 7.2981 -53.8771 67.9664 -172.5922 -147.4145 36.6074 -28.0802 155.9417 89.5065 -86.4716 177.0903 -6.8508 -6.4736 169.5853</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="209">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">354</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">354</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">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 23871 NPrTT= 118968 LenC2= 20909 LenP2D= 65132.</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= 318 RedAO= T EigKep= 5.75D-04 NBF= 318</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318</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 354</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="171">0.00078 0.00186 0.00224 0.00278 0.00296 0.00386 0.00428 0.00453 0.00493 0.00544 0.00635 0.00783 0.00818 0.01127 0.01335 0.01404 0.01549 0.01957 0.02165 0.02321 0.02695 0.02829 0.02890 0.03048 0.03304 0.03427 0.03439 0.03672 0.03858 0.04238 0.04303 0.04324 0.04375 0.04477 0.04583 0.04629 0.04694 0.04789 0.04859 0.04911 0.04964 0.04969 0.05124 0.05182 0.05254 0.05305 0.05332 0.05354 0.05456 0.05461 0.05492 0.05511 0.05560 0.05588 0.05599 0.05711 0.05800 0.05935 0.06125 0.06262 0.06771 0.07022 0.07110 0.07305 0.07330 0.07543 0.08071 0.08262 0.08324 0.08386 0.08411 0.08687 0.09051 0.09345 0.10564 0.10983 0.11560 0.12422 0.13108 0.13568 0.13901 0.14974 0.15222 0.15478 0.15880 0.15991 0.15993 0.15997 0.16000 0.16000 0.16000 0.16000 0.16001 0.16015 0.16027 0.16051 0.16082 0.16149 0.16312 0.16345 0.17354 0.18231 0.18875 0.19002 0.19858 0.20832 0.21559 0.23163 0.24378 0.24550 0.25010 0.25253 0.25429 0.25915 0.26205 0.26563 0.27143 0.27540 0.27574 0.27763 0.28001 0.28088 0.28488 0.28642 0.28842 0.29011 0.29270 0.29382 0.29962 0.30212 0.31639 0.31801 0.32532 0.33073 0.33337 0.33458 0.33762 0.33786 0.33836 0.33865 0.33953 0.34024 0.34057 0.34082 0.34085 0.34111 0.34127 0.34150 0.34178 0.34182 0.34189 0.34205 0.34213 0.34223 0.34229 0.34237 0.34248 0.34259 0.34287 0.34304 0.34344 0.34364 0.34425 0.34466 0.34546 0.34713 0.35281 0.35794 0.53576 0.83604 0.91101</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.15448117D-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">0.00149419 0.00000139 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000086 0.00000009 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="397">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 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 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 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 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 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="397">2.38631 2.39976 2.95484 2.91775 2.92336 2.10830 2.99388 2.92423 2.93344 2.94759 2.91420 2.09893 2.99355 2.94035 2.10849 2.96533 2.88999 2.09974 2.92212 2.95197 2.95291 2.93532 2.09933 2.09474 2.96980 2.09213 2.08885 2.09068 2.08916 2.91668 2.09044 2.93800 2.09173 2.09897 2.88996 2.91444 2.10568 2.59544 2.08389 2.08849 2.08467 2.91219 2.09634 2.08914 2.08762 2.08634 2.08739 2.88105 2.09313 2.09093 2.08948 2.88234 2.08681 2.09615 2.79057 2.07012 2.08733 2.08988 2.08861 2.09426 2.08840 2.08121 1.98189 1.81579 1.84561 2.08712 1.85224 1.86544 1.72527 1.88088 1.97353 2.02107 1.92430 1.93116 1.90062 1.94549 1.89974 1.91862 1.91347 1.88566 1.97866 1.95586 1.84045 1.97447 1.83910 1.86176 1.82178 1.99692 1.85752 1.98649 1.91191 1.88415 1.90058 1.88506 1.95219 1.92214 1.89150 1.91248 1.94050 1.90578 1.94188 1.90517 1.89876 1.87014 1.82391 1.93216 1.95987 1.93708 1.94292 1.86930 1.97511 1.92041 1.91535 1.90225 1.88952 1.85724 1.84374 1.95568 1.87473 1.97753 1.92026 1.88930 1.96132 1.92079 1.91166 1.89641 1.90443 1.86672 1.93263 1.93400 1.85174 2.01133 1.85102 1.87319 2.03511 2.12818 2.11920 1.95520 1.92954 1.95072 1.86388 1.88415 1.87636 1.99324 1.89198 1.91005 1.89191 1.90664 1.86570 1.93204 1.95841 1.93582 1.87406 1.87900 1.88132 2.12830 2.11254 2.04235 1.93994 1.94328 1.93717 1.88441 1.88013 1.87615 1.93651 1.94863 1.93095 1.90079 1.88267 1.86152 2.17239 2.11112 1.99816 1.95715 1.94351 1.91463 1.88722 1.87916 1.87938 2.13385 2.12262 2.02560 1.90720 1.94069 1.92922 1.86211 1.89911 1.92382 3.11727 -1.05714 1.08289 0.82015 2.92893 -1.21423 -1.14207 0.96671 3.10674 1.01591 3.13562 -1.06942 -3.11204 -0.99233 1.08582 -1.00404 1.11567 -3.08936 -0.60744 1.47917 -2.71567 -2.84137 -0.75475 1.33358 1.34043 -2.85614 -0.76781 -0.72315 -2.90558 1.29842 -2.72548 1.37527 -0.70392 1.34860 -0.83384 -2.91303 0.98568 -1.11748 3.10505 2.89738 0.79422 -1.26643 -1.18017 2.99986 0.93920 1.12813 -3.07844 -0.98903 -0.78476 1.29186 -2.90192 -3.04328 -0.96667 1.12274 3.11223 -0.90976 1.10904 0.97622 -3.04578 -1.02697 -1.09420 1.16699 -3.09738 -3.09621 1.07105 -0.97647 -0.98699 -3.10292 1.13275 1.10046 -1.01546 -3.06298 -0.89349 -2.98068 1.19658 3.13798 1.05079 -1.05514 1.11051 -0.97668 -3.08261 0.90662 -1.22603 3.01920 -3.11320 1.03734 -1.00062 -1.09921 3.05133 1.01338 0.37137 2.53251 -1.67791 2.56042 -1.56162 0.51114 -1.61184 0.54930 2.62206 1.54337 -1.59874 -0.54931 2.59176 -2.67567 0.46540 0.86850 -2.31275 2.93249 -0.24876 -1.25883 1.84310 2.85434 0.74341 -1.28548 0.78082 -1.33011 2.92419 -1.29828 2.87397 0.84509 -3.05873 -0.96540 1.13981 -0.96333 1.12999 -3.04798 1.13456 -3.05530 -0.95008 -0.95110 1.19166 -3.07822 1.15242 -2.98801 -0.97471 -3.09548 -0.95273 1.06058 0.13854 -2.00877 2.15692 -1.94475 2.19112 0.07363 2.25801 0.11070 -2.00680 -1.09402 1.00766 3.09701 0.99022 3.09189 -1.10194 3.12503 -1.05648 1.03287 0.94053 -3.08823 -1.06042 3.07036 -0.95840 1.06941 -1.18333 1.07110 3.09890 -0.90257 2.27846 -3.11486 0.06618 1.09884 -2.00332 3.04133 -1.12450 0.95423 -1.03027 1.08709 -3.11737 1.02684 -3.13899 -1.06026 -0.10277 3.10120 2.99727 -0.08195 -0.96662 -3.09049 1.12237 1.14435 -0.97953 -3.04985 -3.11184 1.04747 -1.02285 1.88542 -2.34680 -0.20410 -1.25566 0.79530 2.93801 -2.59672 0.59483 -0.44508 2.74648 1.56886 -1.52277 3.11317 -0.07804 -0.08720 3.00478</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="397">2.38636 2.39987 2.95499 2.91774 2.92319 2.10829 2.99402 2.92425 2.93349 2.94758 2.91410 2.09893 2.99346 2.94025 2.10846 2.96527 2.88994 2.09975 2.92217 2.95196 2.95308 2.93524 2.09928 2.09470 2.96947 2.09213 2.08884 2.09068 2.08912 2.91666 2.09042 2.93808 2.09169 2.09893 2.88991 2.91430 2.10568 2.59554 2.08389 2.08851 2.08463 2.91211 2.09631 2.08910 2.08755 2.08629 2.08734 2.88089 2.09310 2.09088 2.08945 2.88218 2.08673 2.09620 2.79039 2.07007 2.08729 2.08987 2.08858 2.09416 2.08845 2.08114 1.98190 1.81566 1.84555 2.08710 1.85232 1.86557 1.72516 1.88085 1.97344 2.02134 1.92400 1.93137 1.90058 1.94547 1.89967 1.91878 1.91346 1.88564 1.97891 1.95550 1.84041 1.97453 1.83913 1.86186 1.82183 1.99669 1.85764 1.98648 1.91207 1.88408 1.90080 1.88506 1.95203 1.92211 1.89135 1.91259 1.94053 1.90581 1.94199 1.90518 1.89864 1.87006 1.82395 1.93218 1.95984 1.93713 1.94294 1.86920 1.97515 1.92031 1.91551 1.90216 1.88958 1.85716 1.84378 1.95559 1.87475 1.97757 1.92030 1.88927 1.96117 1.92081 1.91178 1.89638 1.90446 1.86674 1.93253 1.93399 1.85155 2.01152 1.85106 1.87323 2.03515 2.12809 2.11925 1.95512 1.92947 1.95089 1.86399 1.88408 1.87629 1.99310 1.89192 1.91017 1.89199 1.90667 1.86567 1.93210 1.95817 1.93570 1.87419 1.87910 1.88142 2.12824 2.11233 2.04261 1.93990 1.94327 1.93727 1.88441 1.88010 1.87613 1.93646 1.94883 1.93082 1.90091 1.88260 1.86147 2.17238 2.11096 1.99835 1.95721 1.94354 1.91470 1.88720 1.87909 1.87930 2.13379 2.12265 2.02562 1.90755 1.94074 1.92906 1.86204 1.89911 1.92366 3.11731 -1.05685 1.08336 0.82032 2.92934 -1.21363 -1.14197 0.96706 3.10727 1.01618 3.13605 -1.06906 -3.11196 -0.99209 1.08598 -1.00373 1.11614 -3.08898 -0.60807 1.47863 -2.71635 -2.84188 -0.75518 1.33303 1.33972 -2.85677 -0.76856 -0.72285 -2.90517 1.29897 -2.72520 1.37567 -0.70338 1.34862 -0.83370 -2.91274 0.98536 -1.11784 3.10469 2.89705 0.79384 -1.26680 -1.18048 2.99949 0.93884 1.12939 -3.07715 -0.98775 -0.78315 1.29350 -2.90029 -3.04198 -0.96533 1.12408 3.11165 -0.91038 1.10833 0.97558 -3.04644 -1.02773 -1.09489 1.16627 -3.09821 -3.09635 1.07103 -0.97660 -0.98709 -3.10289 1.13266 1.10043 -1.01537 -3.06301 -0.89251 -2.97979 1.19743 3.13919 1.05191 -1.05406 1.11157 -0.97571 -3.08168 0.90725 -1.22523 3.02006 -3.11250 1.03820 -0.99969 -1.09839 3.05231 1.01442 0.37076 2.53191 -1.67860 2.55955 -1.56248 0.51019 -1.61269 0.54846 2.62114 1.54573 -1.59648 -0.54684 2.59414 -2.67336 0.46762 0.86798 -2.31310 2.93209 -0.24898 -1.25921 1.84291 2.85487 0.74397 -1.28491 0.78110 -1.32980 2.92450 -1.29788 2.87441 0.84552 -3.05751 -0.96414 1.14095 -0.96204 1.13133 -3.04676 1.13580 -3.05401 -0.94892 -0.95136 1.19122 -3.07876 1.15222 -2.98838 -0.97518 -3.09583 -0.95325 1.05995 0.13931 -2.00792 2.15775 -1.94405 2.19189 0.07439 2.25879 0.11155 -2.00596 -1.09440 1.00724 3.09662 0.98984 3.09148 -1.10232 3.12470 -1.05684 1.03254 0.94106 -3.08752 -1.05978 3.07080 -0.95778 1.06996 -1.18287 1.07173 3.09947 -0.90278 2.27808 -3.11513 0.06572 1.09837 -2.00396 3.04103 -1.12476 0.95392 -1.03055 1.08685 -3.11765 1.02675 -3.13904 -1.06035 -0.10256 3.10115 2.99766 -0.08181 -0.96696 -3.09108 1.12181 1.14389 -0.98023 -3.05053 -3.11227 1.04679 -1.02350 1.88452 -2.34754 -0.20513 -1.25646 0.79466 2.93707 -2.59665 0.59517 -0.44472 2.74710 1.56918 -1.52219 3.11318 -0.07829 -0.08695 3.00477</array>
                     </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">0.000053 0.000011 0.008956 0.001494</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">-2.769852e-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="62">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 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 16 17 17 17 18 18 18 19 20 20 20 21 21 21 22 22 23 23 23 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">19 24 4 5 10 26 7 9 16 6 13 27 8 11 28 12 19 29 15 17 18 11 30 31 12 32 33 34 35 20 36 14 37 38 15 23 39 22 40 41 42 21 43 44 45 46 47 25 48 49 50 24 51 52 24 53 54 55 56 57 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.2628 1.2699 1.5636 1.544 1.547 1.1157 1.5843 1.5474 1.5523 1.5598 1.5421 1.1107 1.5841 1.556 1.1158 1.5692 1.5293 1.1111 1.5463 1.5621 1.5626 1.5533 1.1109 1.1085 1.5715 1.1071 1.1054 1.1063 1.1055 1.5434 1.1062 1.5547 1.1069 1.1107 1.5293 1.5423 1.1143 1.3734 1.1027 1.1052 1.1032 1.5411 1.1093 1.1055 1.1047 1.104 1.1046 1.5246 1.1076 1.1065 1.1057 1.5253 1.1043 1.1092 1.4767 1.0955 1.1046 1.1059 1.1052 1.1082 1.1051 1.1013</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="126">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 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="126">4 4 4 5 5 10 3 3 3 7 7 9 3 3 3 6 6 13 5 5 5 8 8 11 4 4 4 12 12 19 6 6 6 15 15 17 4 4 4 11 11 30 3 3 3 12 12 32 6 6 6 9 9 34 7 7 7 10 10 20 5 5 5 14 14 37 13 13 13 15 15 23 8 8 14 4 4 4 40 40 41 8 8 8 21 21 43 8 8 8 45 45 46 1 1 7 12 12 12 48 48 49 17 17 17 24 24 51 15 15 24 14 14 14 54 54 55 2 2 21 19 19 19 57 57 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="126">5 10 26 10 26 26 7 9 16 9 16 16 6 13 27 13 27 27 8 11 28 11 28 28 12 19 29 19 29 29 15 17 18 17 18 18 11 30 31 30 31 31 12 32 33 32 33 33 9 34 35 34 35 35 10 20 36 20 36 36 14 37 38 37 38 38 15 23 39 23 39 39 14 22 22 40 41 42 41 42 42 21 43 44 43 44 44 45 46 47 46 47 47 7 25 25 48 49 50 49 50 50 24 51 52 51 52 52 24 53 53 54 55 56 55 56 56 21 22 22 57 58 59 58 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="126">113.5537 104.0371 105.7459 119.5834 106.1256 106.8819 98.8506 107.7665 113.0747 115.7985 110.254 110.6476 108.8977 111.4684 108.8469 109.9288 109.634 108.0403 113.3689 112.0627 105.4502 113.129 105.3729 106.6712 104.3802 114.4151 106.4283 113.8174 109.5444 107.9536 108.8954 108.0057 111.8522 110.1304 108.3748 109.5773 111.1825 109.1932 111.2613 109.1579 108.7909 107.1511 104.5025 110.7045 112.2921 110.9867 111.321 107.1032 113.1657 110.0315 109.7414 108.9906 108.2613 106.4118 105.6386 112.0524 107.4141 113.3041 110.0228 108.2489 112.3755 110.0529 109.5298 108.6563 109.1161 106.9553 110.7313 110.8099 106.0971 115.2404 106.0558 107.3259 116.6031 121.9357 121.4211 112.025 110.5543 111.7677 106.7925 107.9536 107.5072 114.204 108.4026 109.4376 108.3986 109.2425 106.8969 110.6977 112.2088 110.9142 107.3756 107.6589 107.7915 121.9423 121.0398 117.0178 111.1506 111.3418 110.9919 107.9685 107.7233 107.4954 110.954 111.6485 110.6355 108.9073 107.8691 106.6573 124.4689 120.9581 114.4864 112.1362 111.3551 109.7001 108.1297 107.6677 107.6807 122.2608 121.6174 116.0581 109.2743 111.1934 110.5363 106.6911 108.811 110.227</array>
                        <array dataType="xsd:string"
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                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="208">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 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="208">5 5 5 10 10 10 26 26 26 4 4 4 10 10 10 26 26 26 4 4 4 5 5 5 26 26 26 3 3 3 9 9 9 16 16 16 3 3 3 7 7 7 16 16 16 3 3 3 7 7 7 9 9 9 3 3 3 13 13 13 27 27 27 3 3 3 6 6 6 27 27 27 5 5 5 11 11 11 28 28 28 5 5 5 8 8 8 28 28 28 4 4 4 19 19 19 29 29 29 4 4 12 12 29 29 6 6 17 17 18 18 6 6 6 15 15 15 18 18 18 6 6 6 15 15 15 17 17 17 4 4 4 30 30 30 31 31 31 3 3 3 32 32 32 33 33 33 7 7 7 10 10 10 36 36 36 5 5 5 37 37 37 38 38 38 13 13 23 23 39 39 13 13 13 15 15 15 39 39 39 8 8 14 14 8 8 8 43 43 43 44 44 44 1 1 1 7 7 7 17 17 51 51 52 52 15 15 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="208">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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 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 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="208">4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 16 16 16 16 16 16 16 16 16 6 6 6 6 6 6 6 6 6 13 13 13 13 13 13 13 13 13 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 19 19 19 19 19 19 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 20 20 20 20 20 20 20 20 20 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 23 23 23 23 23 23 23 23 23 22 22 22 22 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 24 24 24 24 24 24 24 24 24</array>
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                  </module>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
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                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                              <property dictRef="g:atomicType">
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                           <atom elementType="O"
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                                 y3="-0.4559"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 z3="-0.2135">
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                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.7118"
                                 y3="1.4311"
                                 z3="-0.2490">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
                                 id="a13"
                                 x3="0.8317"
                                 y3="1.9472"
                                 z3="0.0395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.2431"
                                 y3="1.8910"
                                 z3="0.6392">
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                                 id="a15"
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                                 z3="-0.3583">
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                           <atom elementType="C"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.4292"
                                 y3="-1.8711"
                                 z3="-0.2237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.2108"
                                 y3="0.6758"
                                 z3="-0.3557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.9501"
                                 y3="3.2272"
                                 z3="0.3658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.9861"
                                 y3="-0.5482"
                                 z3="-0.6672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.0647"
                                 y3="-2.1183"
                                 z3="-0.9102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.2520"
                                 y3="0.7619"
                                 z3="-1.3085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.0647"
                                 y3="0.6592"
                                 z3="1.4883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.8252"
                                 y3="-0.4564"
                                 z3="-1.2142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.4505"
                                 y3="-0.2116"
                                 z3="-1.6433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.5353"
                                 y3="-1.6712"
                                 z3="-1.5180">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.1078"
                                 y3="-2.6312"
                                 z3="-0.1617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.2395"
                                 y3="2.1869"
                                 z3="1.1758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.0073"
                                 y3="2.8283"
                                 z3="-0.4530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.1309"
                                 y3="-2.1291"
                                 z3="1.1504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.3448"
                                 y3="-2.7050"
                                 z3="-0.4347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.3630"
                                 y3="1.6125"
                                 z3="0.6145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.3150"
                                 y3="2.8365"
                                 z3="0.4211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.8906"
                                 y3="2.0599"
                                 z3="-1.0515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.1431"
                                 y3="1.8250"
                                 z3="1.7313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.0052"
                                 y3="0.1786"
                                 z3="2.1290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.0448"
                                 y3="-1.5679"
                                 z3="1.8823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.5274"
                                 y3="-0.7620"
                                 z3="2.2314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.6720"
                                 y3="-1.7884"
                                 z3="-1.4271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.5374"
                                 y3="-2.8353"
                                 z3="-0.0208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.2880"
                                 y3="-0.9661"
                                 z3="2.3229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.6585"
                                 y3="-0.3333"
                                 z3="2.5186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.9030"
                                 y3="-2.0363"
                                 z3="2.1342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.6748"
                                 y3="2.1010"
                                 z3="-2.3223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.3006"
                                 y3="1.8031"
                                 z3="-1.6795">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.4072"
                                 y3="3.2538"
                                 z3="-1.1956">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.8442"
                                 y3="-2.6571"
                                 z3="-0.8643">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.7496"
                                 y3="-2.0645"
                                 z3="0.8047">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.7349"
                                 y3="1.6067"
                                 z3="-0.5374">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="3.9245"
                                 y3="3.2700"
                                 z3="0.8644">
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                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.0983"
                                 y3="3.3937"
                                 z3="-0.7068">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="2.3565"
                                 y3="4.0635"
                                 z3="0.7521">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-5.1474"
                                 y3="-1.8723"
                                 z3="-1.9718">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-4.2907"
                                 y3="-2.8710"
                                 z3="-0.7552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-6.0227"
                                 y3="-2.5284"
                                 z3="-0.5774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a21 a52" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a53" order="S"/>
                           <bond atomRefs2="a23 a56" order="S"/>
                           <bond atomRefs2="a23 a55" order="S"/>
                           <bond atomRefs2="a23 a54" order="S"/>
                           <bond atomRefs2="a25 a59" order="S"/>
                           <bond atomRefs2="a25 a57" order="S"/>
                           <bond atomRefs2="a25 a58" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 34 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">308.2448999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H34O2/c1-13-10-17-18(22(4)8-6-16(25)12-19(13)22)7-9-23(5)20(17)11-14(2)21(23)15(3)24/h12-14,17-18,20-21H,6-11H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,20,25,18,16,21,11,17,9,13,10,22,14,12,19,24,5,6,15,3,7,8,4,1,2/CRV:12.3,15.3,16.3,19.3,24.1,25.1/rA:59O1O1CCCCCCCCCCCCC3CCCC3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6;s4;s3;s6s9;s7s10;s5;s13;s8s14;s4;s8;s8;s1s7;s12;s17;s15;s14;s2s21s22;s19;s3;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s16;s16;s16;s17;s17;s18;s18;s18;s20;s20;s20;s21;s21;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4878848 0.1179965 0.1045888</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="89">-9.92477 -9.91603 -9.91182 -9.90684 -9.90000 -9.89900 -9.89756 -9.89622 -9.89555 -9.89452 -9.89430 -9.89422 -9.89421 -9.89349 -9.89338 -9.89160 -9.88549 -9.88317 -9.88148 -9.87927 -0.96667 -0.95315 -0.80639 -0.78915 -0.74324 -0.73815 -0.71101 -0.69707 -0.68735 -0.67447 -0.67068 -0.64191 -0.62768 -0.62103 -0.60466 -0.59419 -0.57395 -0.54682 -0.53498 -0.52267 -0.50869 -0.50005 -0.48426 -0.46578 -0.45187 -0.43939 -0.43692 -0.42783 -0.42637 -0.42130 -0.41368 -0.40368 -0.40211 -0.38946 -0.38760 -0.38153 -0.37927 -0.37407 -0.37134 -0.36724 -0.36058 -0.35886 -0.35160 -0.34823 -0.34502 -0.34091 -0.33698 -0.33402 -0.33215 -0.32954 -0.32342 -0.31809 -0.31689 -0.30968 -0.30511 -0.30343 -0.29686 -0.29542 -0.28951 -0.28547 -0.27844 -0.27485 -0.27103 -0.26712 -0.25175 -0.24577 -0.22927 -0.19608 -0.18401</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="224">-0.07566 -0.05810 0.02283 0.05882 0.06433 0.07378 0.07785 0.08132 0.08525 0.08811 0.09517 0.09983 0.10308 0.10577 0.10908 0.11377 0.11916 0.12268 0.12534 0.12609 0.12847 0.13418 0.13563 0.14146 0.14470 0.14544 0.14880 0.15185 0.15703 0.16042 0.16427 0.16598 0.16985 0.17121 0.17602 0.17878 0.18302 0.18792 0.18828 0.19118 0.19560 0.19708 0.20365 0.20531 0.21106 0.21417 0.21705 0.21955 0.22283 0.22620 0.23212 0.23528 0.23922 0.24363 0.24849 0.25071 0.25359 0.26604 0.26844 0.26980 0.27250 0.28128 0.28526 0.28975 0.29354 0.29895 0.30472 0.30803 0.31448 0.32057 0.32630 0.33100 0.34090 0.34182 0.34691 0.34970 0.35509 0.35849 0.36435 0.36870 0.37637 0.38508 0.38582 0.39790 0.39833 0.41432 0.41653 0.42238 0.42937 0.43337 0.43555 0.44305 0.45113 0.45344 0.45782 0.46522 0.47235 0.47525 0.48334 0.48565 0.48844 0.50348 0.51305 0.52040 0.52221 0.52939 0.53371 0.54674 0.54784 0.55385 0.56400 0.57071 0.57836 0.58274 0.58457 0.58920 0.60245 0.61259 0.61524 0.62054 0.64908 0.65228 0.66109 0.66518 0.68229 0.69517 0.70959 0.72327 0.73707 0.78076 0.79405 0.80067 0.81095 0.83193 0.84101 0.85315 0.86222 0.86766 0.88081 0.89139 0.89809 0.90166 0.90989 0.92222 0.94378 0.95510 0.95838 0.97003 0.97948 0.98978 0.99357 1.01657 1.02161 1.03887 1.04664 1.05157 1.06350 1.07038 1.07485 1.08529 1.09647 1.09970 1.10414 1.11344 1.11628 1.12102 1.12657 1.13605 1.14160 1.15469 1.16254 1.17371 1.18407 1.19837 1.20872 1.21774 1.23070 1.23854 1.24691 1.25868 1.28409 1.29500 1.30634 1.33150 1.33834 1.35208 1.36535 1.38558 1.40204 1.42072 1.43859 1.47648 1.49007 1.52827 1.60804 1.65513 1.68515 1.71360 1.73938 22.39106 22.46189 22.53450 22.56047 22.58336 22.59736 22.60768 22.62529 22.63186 22.64296 22.65001 22.65856 22.68162 22.68224 22.69527 22.70573 22.71058 22.72685 22.74212 22.76536 22.77873 22.78242 22.80105 41.56703 41.57330</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="318">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">59  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">-2.4464 -0.5381 0.1777</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5111</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-208.6582 -143.9215 -153.3653</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.9361 23.4495 1.6466</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-40.0099 24.7268 15.2831 2.9361 23.4495 1.6466</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-141.6203 -9.1019 -3.5234 10.5321 0.2117 14.8089 -0.2244 -0.8558 1.0007 -12.8032</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13388.7819 -2419.5508 -889.5633 128.9525 792.6292 -8.8596 16.4832 -46.9236 18.5290 -2052.2291 -2038.9078 -557.4849 23.3020 -35.1641 -3.5984</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>
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                                 x3="-5.559075"
                                 y3="-0.625205"
                                 z3="0.799973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.180518"
                                 y3="-0.479401"
                                 z3="-1.26014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a3"
                                 x3="-1.394219"
                                 y3="0.756664"
                                 z3="-0.164324">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.261359"
                                 y3="-0.49918"
                                 z3="0.176082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="0.708535"
                                 z3="0.440604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
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                                 y3="-0.570182"
                                 z3="-0.078214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
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                                 z3="-0.556845">
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                           </atom>
                           <atom elementType="C"
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                           </atom>
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 z3="0.158513">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
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                                 y3="1.449692"
                                 z3="-0.22844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.840335"
                                 y3="1.96391"
                                 z3="0.068731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.295511"
                                 y3="1.907757"
                                 z3="0.613229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.990719"
                                 y3="0.620345"
                                 z3="0.168247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.512744"
                                 y3="-0.670505"
                                 z3="1.69829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.921966"
                                 y3="-1.879029"
                                 z3="-0.324058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.293201"
                                 y3="-0.984729"
                                 z3="1.983035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.82021"
                                 y3="-0.919412"
                                 z3="-0.180912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.384782"
                                 y3="2.233003"
                                 z3="-1.40235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.460168"
                                 y3="-1.889168"
                                 z3="-0.230677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.238371"
                                 y3="0.641874"
                                 z3="-0.405563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.053223"
                                 y3="3.210853"
                                 z3="0.287101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.043878"
                                 y3="-0.560343"
                                 z3="-0.699662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.111533"
                                 y3="-2.140391"
                                 z3="-1.046187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.259894"
                                 y3="0.740699"
                                 z3="-1.271758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.057258"
                                 y3="0.667612"
                                 z3="1.547463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.839404"
                                 y3="-0.435419"
                                 z3="-1.182408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.41766"
                                 y3="-0.205399"
                                 z3="-1.645172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.504447"
                                 y3="-1.660292"
                                 z3="-1.508526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.090095"
                                 y3="-2.673017"
                                 z3="-0.15924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.267926"
                                 y3="2.20985"
                                 z3="1.233787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.047464"
                                 y3="2.860511"
                                 z3="-0.407972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.13621"
                                 y3="-2.095315"
                                 z3="1.228776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.396912"
                                 y3="-2.717114"
                                 z3="-0.341731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.436906"
                                 y3="1.532131"
                                 z3="0.642471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.346674"
                                 y3="2.869542"
                                 z3="0.470408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.869378"
                                 y3="2.073893"
                                 z3="-1.036155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.208154"
                                 y3="1.843358"
                                 z3="1.72221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.112627"
                                 y3="0.156171"
                                 z3="2.113985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.07267"
                                 y3="-1.602475"
                                 z3="1.896624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.568073"
                                 y3="-0.723818"
                                 z3="2.265488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.636582"
                                 y3="-1.808184"
                                 z3="-1.393713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.527856"
                                 y3="-2.841581"
                                 z3="0.05058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.337272"
                                 y3="-0.989727"
                                 z3="2.343997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.746568"
                                 y3="-0.222718"
                                 z3="2.565649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.852537"
                                 y3="-1.969878"
                                 z3="2.218493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.73482"
                                 y3="2.196069"
                                 z3="-2.298475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.373311"
                                 y3="1.820992"
                                 z3="-1.680446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.530766"
                                 y3="3.296172"
                                 z3="-1.136005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.899415"
                                 y3="-2.704922"
                                 z3="-0.831571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.787164"
                                 y3="-2.053946"
                                 z3="0.816379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.738999"
                                 y3="1.589982"
                                 z3="-0.630269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.05536"
                                 y3="3.236816"
                                 z3="0.750903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.175478"
                                 y3="3.343315"
                                 z3="-0.804027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="2.484341"
                                 y3="4.078143"
                                 z3="0.668875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-5.491861"
                                 y3="-1.807489"
                                 z3="-2.032451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-4.191582"
                                 y3="-2.72118"
                                 z3="-1.240321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-5.871662"
                                 y3="-2.779162"
                                 z3="-0.569633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a52" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a53" order="S"/>
                           <bond atomRefs2="a23 a55" order="S"/>
                           <bond atomRefs2="a23 a56" order="S"/>
                           <bond atomRefs2="a23 a54" order="S"/>
                           <bond atomRefs2="a25 a57" order="S"/>
                           <bond atomRefs2="a25 a58" order="S"/>
                           <bond atomRefs2="a25 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 34 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">308.2448999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H34O2/c1-13-10-17-18(22(4)8-6-16(25)12-19(13)22)7-9-23(5)20(17)11-14(2)21(23)15(3)24/h12-14,17-18,20-21H,6-11H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,20,25,18,16,21,11,17,9,13,10,22,14,12,19,24,5,6,15,3,7,8,4,1,2/CRV:12.3,15.3,16.3,19.3,24.1,25.1/rA:59O1O1CCCCCCCCCCCCC3CCCC3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6;s4;s3;s6s9;s7s10;s5;s13;s8s14;s4;s8;s8;s1s7;s12;s17;s15;s14;s2s21s22;s19;s3;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s16;s16;s16;s17;s17;s18;s18;s18;s20;s20;s20;s21;s21;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4787771 0.1148307 0.1020601</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= 299 299 301 303 304 MxSgAt= 59 MxSgA2= 59.</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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= 23871 NPrTT= 118968 LenC2= 20825 LenP2D= 64729.</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= 318 RedAO= T EigKep= 6.31D-04 NBF= 318</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318</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= 297 301 301 301 304 MxSgAt= 59 MxSgA2= 59.</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">-1045.24249110612</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.46739885442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.224907748300</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.70662568274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.239226828320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.40798924046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.298636442278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.41499895869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.007009718224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.82320113628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.408202177592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.85917795781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035976821528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.86497386080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005795902995</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.86540314176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000429280954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.86540954337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006401617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.86541540872</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005865344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.86578401229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000368603575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.86579896058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014948284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.86579841275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000547826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.86579904723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000634482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.86579906058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.86579906114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000561</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.86579906126</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.86579906130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.86579906131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1045.86579906</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.041680990722e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.215679105468e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.736019029082e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      325856 IEndB=      325856 NGot=   939524096 MDV=   939316323</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939316323 LenY=   939214758</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-9.62472362e-01 -2.11716848e-01 6.99278669e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">8 8 6 6 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 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028713670 0.010717844 0.037495380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.053045573 0.002643079 -0.027146665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007837092 0.003123253 0.008018784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008190275 -0.010315832 -0.000778562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001595494 -0.001336514 -0.009482340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002993560 0.000650067 0.005825584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007666439 0.009914184 0.003549625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001061903 -0.005723641 -0.005136979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002498921 0.000011007 0.001319359</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003774627 0.002508272 0.002999184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003773250 0.001979915 0.000913785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001313607 0.011725311 -0.002990913</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005351013 -0.005980502 0.005153131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005404308 0.005280533 -0.006759141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025564801 0.006207943 0.009430915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000614046 0.002934949 -0.002157010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005656312 0.001691862 0.003589301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000279090 0.000738196 0.004035966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013217788 -0.010780927 -0.025384955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003031486 0.001077530 -0.000758857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003579597 -0.003044146 -0.005889088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011533202 -0.013033912 -0.004886766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005941630 -0.004065236 0.001161747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029638314 0.010386521 0.019154915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011459495 -0.001751846 0.002307813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000414373 -0.004513923 -0.007083647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001112617 -0.000838390 0.009126054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002289599 0.002888462 -0.007511158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005579041 -0.001751019 -0.005441786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001094213 0.002271569 -0.008100151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003553014 -0.007580870 0.002095317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001949118 0.002465010 0.006626825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000080846 0.005982440 -0.002906090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000362748 -0.001439969 0.007596295</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004653925 -0.004848579 -0.002625643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005484814 -0.007011546 0.003608364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002211456 0.005526104 0.002358408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001313401 0.000078229 -0.007387338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003304627 -0.003214426 0.008775542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004565421 0.003925419 0.001004264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004243822 -0.004142051 0.000287762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007090063 -0.000561269 0.000936993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002666927 0.001933739 -0.005908339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005435673 -0.003655921 0.002923921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005554524 0.000709722 0.000966707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003853788 0.004712234 0.003379150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002797827 -0.005777753 -0.000098945</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004412434 -0.000403213 -0.006445621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007272957 -0.001460687 -0.002991386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001515860 0.006638853 0.000438350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006186093 -0.004117389 -0.000727849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002156501 -0.001809980 0.007540062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003153767 0.006650323 -0.001791120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006870130 0.001077191 0.001304692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001543446 0.000830053 -0.006373155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004675149 0.003259526 0.002259906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003202053 -0.001424347 -0.008720548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007674804 -0.006443823 -0.003003797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004442834 -0.003511629 0.002303744</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053045573</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008472984</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.88154345519</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.88156357584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020120655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.88156337069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000205157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.88156365218</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000281497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.88156370391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.88156370828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.88156370879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.88156370890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000112</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">-1045.88156371</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.040328333307e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.162159508976e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.710035090114e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      325856 IEndB=      325856 NGot=   939524096 MDV=   939316323</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939316323 LenY=   939214758</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="318">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318</array>
                     <array dataType="xsd:string" dictRef="x:label" size="318">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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="318">-18.754693 -18.738391 -9.988515 -9.973978 -9.931064 -9.930971 -9.922085 -9.918701 -9.911924 -9.908979 -9.906674 -9.903611 -9.903227 -9.902591 -9.902212 -9.901793 -9.900999 -9.900338 -9.900123 -9.899699 -9.897113 -9.891812 -9.891316 -9.885810 -9.883910 -0.949355 -0.930074 -0.801495 -0.783525 -0.738628 -0.735460 -0.706773 -0.693331 -0.682596 -0.670040 -0.668058 -0.639209 -0.623697 -0.620352 -0.606085 -0.593584 -0.573361 -0.546560 -0.534313 -0.521188 -0.508664 -0.498682 -0.481811 -0.464104 -0.448077 -0.435201 -0.434532 -0.425120 -0.422444 -0.417083 -0.411741 -0.400647 -0.399436 -0.386256 -0.385048 -0.380337 -0.376441 -0.373524 -0.370308 -0.366254 -0.358891 -0.358565 -0.349717 -0.348204 -0.344366 -0.340245 -0.336133 -0.333926 -0.330790 -0.328040 -0.322496 -0.318633 -0.313142 -0.310423 -0.307595 -0.303447 -0.295631 -0.295343 -0.286902 -0.285125 -0.280369 -0.276925 -0.272184 -0.266853 -0.255155 -0.248925 -0.227145 -0.198719 -0.185717 -0.084709 -0.066984 0.018171 0.057467 0.059916 0.069686 0.073910 0.078499 0.082649 0.085921 0.091175 0.096250 0.098215 0.101417 0.103070 0.108815 0.113748 0.117939 0.120626 0.122187 0.125327 0.129706 0.130980 0.135941 0.137345 0.140598 0.144554 0.146598 0.149543 0.154267 0.159540 0.160655 0.163825 0.166501 0.169437 0.170369 0.177011 0.180010 0.183299 0.184717 0.188932 0.192093 0.194749 0.199350 0.204462 0.208239 0.212492 0.214372 0.216558 0.217913 0.223707 0.227219 0.232020 0.233746 0.240232 0.243430 0.245238 0.259276 0.261136 0.262017 0.264714 0.276485 0.279726 0.284592 0.289915 0.293283 0.298350 0.302755 0.308900 0.312410 0.314500 0.328004 0.334273 0.336566 0.340134 0.342896 0.349889 0.351571 0.358357 0.364870 0.368557 0.371584 0.374169 0.390404 0.392942 0.399634 0.406769 0.409419 0.419072 0.420714 0.423538 0.430935 0.438877 0.440504 0.449395 0.454091 0.458368 0.465815 0.472287 0.474133 0.484008 0.496216 0.497831 0.508183 0.511873 0.515129 0.521445 0.530495 0.536410 0.544225 0.547676 0.561738 0.567285 0.570916 0.573245 0.586400 0.591895 0.598866 0.605481 0.616372 0.642774 0.646167 0.651952 0.666864 0.671631 0.690991 0.709666 0.726493 0.740638 0.775520 0.788845 0.805999 0.808791 0.826535 0.836407 0.843248 0.854450 0.867550 0.876889 0.885565 0.889207 0.896156 0.902917 0.911487 0.944483 0.947984 0.951566 0.962293 0.972933 0.979457 0.984758 1.006447 1.014661 1.025698 1.036832 1.044622 1.053020 1.065052 1.067951 1.079589 1.084262 1.086404 1.094772 1.101761 1.105885 1.112169 1.114012 1.122504 1.131500 1.143130 1.147398 1.163502 1.173912 1.184617 1.187367 1.203154 1.218612 1.220899 1.234487 1.240590 1.270220 1.280826 1.293609 1.317966 1.326945 1.336980 1.352276 1.370389 1.391327 1.404956 1.428216 1.462141 1.482035 1.516612 1.591814 1.641316 1.670438 1.713771 1.726593 22.383879 22.453974 22.524583 22.552550 22.577593 22.590401 22.604918 22.618060 22.622423 22.631403 22.636461 22.650339 22.670614 22.674958 22.685110 22.695865 22.699274 22.713053 22.731347 22.751066 22.761586 22.771525 22.792055 41.556307 41.569425</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="318">29.116825 29.117285 15.956146 15.956159 15.957786 15.955369 15.958633 15.957289 15.957757 15.955366 15.956411 15.956247 15.956799 15.958600 15.956750 15.954305 15.956327 15.956491 15.952355 15.955141 15.955691 15.956728 15.956304 15.956718 15.955360 2.630802 2.620328 1.289159 1.345148 1.372800 1.372182 1.399424 1.494031 1.467313 1.434094 1.499473 1.415979 1.374967 1.373373 1.470363 1.410687 1.363442 1.410080 1.448017 1.395431 1.390942 1.246174 1.271810 1.361517 1.163915 1.095098 1.007518 1.216710 1.109704 1.087180 1.107507 1.087876 1.186449 1.216344 1.153953 1.094826 1.183042 1.149108 1.269764 1.164439 1.240060 1.242033 1.291550 1.336298 1.332996 1.160156 1.198148 1.470297 1.228872 1.349219 1.234022 1.241519 1.625448 1.343873 1.441866 1.230885 1.339279 1.315228 1.329808 1.379566 1.295576 1.345448 1.347727 1.323525 1.532805 1.512605 1.472438 2.297157 2.325949 1.817822 2.036077 1.642849 1.100685 1.089114 1.124826 1.126294 1.127923 1.103064 1.099198 1.124609 1.066496 1.129029 1.108124 1.148800 1.090307 1.103102 1.323071 1.173057 1.364298 1.159078 1.136010 1.049700 1.204419 1.141918 1.101550 1.123148 1.248055 1.173811 1.126207 1.438004 1.177935 1.089794 1.188426 1.313280 1.296829 1.323780 1.288227 1.296185 1.220638 1.350858 1.337378 1.362561 1.287582 1.330912 1.187745 1.302339 1.426926 1.502774 1.354249 1.501369 1.440141 1.523948 1.549995 1.496703 1.573737 1.601676 1.514854 1.577388 1.515924 1.638150 1.581500 1.476279 1.544088 1.314966 1.573113 1.687982 1.684795 1.671277 1.713947 1.594844 1.690657 1.729286 1.666836 1.811770 1.810328 1.693186 2.002624 2.111802 1.803685 1.839057 2.251080 2.095042 1.997211 1.917319 2.490372 2.147315 2.355901 2.345830 2.328015 2.149003 2.093828 2.065003 2.234026 2.019879 2.249267 2.144016 2.330852 2.180824 2.042317 1.775821 2.144673 2.328160 2.358555 2.144210 2.177291 2.367215 2.460827 2.220711 2.299613 2.351273 2.129633 2.435936 2.138119 1.895862 2.063892 1.950383 2.126042 1.975408 2.060169 2.132084 2.206230 1.935874 2.028766 2.098937 2.134432 2.193308 2.042968 2.128614 2.184771 2.560393 2.258581 2.610388 2.377123 2.567837 2.423382 2.590012 2.499128 2.770820 2.726626 2.725037 2.552321 2.767011 2.931473 3.029073 2.901114 2.889571 2.949265 2.817941 2.942889 2.924155 2.934415 2.968069 3.029077 2.853173 2.838361 2.913884 2.842864 2.789424 2.835993 2.775073 2.720262 2.764834 2.667195 2.706503 2.742301 2.802051 2.773272 2.768787 2.777570 2.757147 2.842602 2.756938 2.853980 2.890653 2.678773 2.765464 2.735074 2.707540 2.700323 2.793246 2.814454 2.819657 2.785129 2.767940 2.938414 2.850557 2.957418 2.878175 2.972469 2.899734 3.009014 3.274028 3.108962 3.238412 3.563481 3.351608 5.047104 5.067898 57.417965 57.417557 57.413833 57.410603 57.410939 57.404443 57.410698 57.407807 57.387173 57.391224 57.403088 57.399335 57.398534 57.397220 57.393659 57.396892 57.389202 57.375757 57.397909 57.392986 57.395832 57.393676 57.406877 105.843151 105.842957</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.040328333307D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT14157.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-27T06:24:28.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="318">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="318">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S</array>
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                  </module>
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               <property>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
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               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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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">25  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <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>
                           <scalar dataType="xsd:string" dictRef="x:label">52  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">53  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">54  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">55  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">56  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">57  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">58  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">59  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="318">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="318">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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|52  H  1S|2S|53  H  1S|2S|54  H  1S|2S|55  H  1S|2S|56  H  1S|2S|57  H  1S|2S|58  H  1S|2S|59  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="318">1.13254 0.85914 0.97595 0.87047 1.11295 1.22152 1.03125 0.32995 0.41044 0.27039 1.13255 0.85914 0.97638 0.86883 1.03994 1.34861 0.97220 0.25134 0.45447 0.33161 1.17434 0.81389 0.71748 0.61498 0.86830 0.85198 0.89217 0.03264 0.02676 0.11267 1.17441 0.81382 0.71991 0.54836 0.82908 0.87028 0.85479 -0.03454 -0.02169 -0.14431 1.17429 0.81388 0.71525 0.62518 0.86719 0.86079 0.89830 0.05398 0.03559 0.12034 1.17437 0.81393 0.71729 0.62785 0.84436 0.86297 0.89137 -0.01229 0.04543 0.13422 1.17434 0.81387 0.71925 0.65382 0.85987 0.86808 0.89673 0.04377 0.03958 0.17484 1.17437 0.81374 0.71342 0.63659 0.86221 0.85463 0.85253 0.02365 -0.07256 -0.08214 1.17430 0.81407 0.71914 0.67064 0.86616 0.89195 0.89822 0.12274 0.16314 0.21788 1.17429 0.81412 0.71777 0.68393 0.85069 0.89306 0.91646 0.08413 0.18509 0.29688 1.17426 0.81409 0.71663 0.67721 0.86232 0.88763 0.91524 0.09762 0.17865 0.21313 1.17434 0.81406 0.71928 0.59323 0.88082 0.82846 0.89654 0.06530 0.03651 0.05898 1.17429 0.81408 0.72064 0.66854 0.85731 0.89489 0.90596 0.07963 0.17747 0.22367 1.17429 0.81399 0.71964 0.59476 0.86970 0.86087 0.90126 0.08743 0.00103 0.16824 1.17454 0.81369 0.75799 0.44919 0.89438 0.89703 0.72810 -0.10816 -0.16027 0.10834 1.17421 0.81421 0.71960 0.74037 0.92646 0.92662 0.86717 0.23243 0.26974 0.15743 1.17428 0.81415 0.71979 0.66296 0.86184 0.89286 0.90644 0.06844 0.18116 0.21271 1.17424 0.81419 0.72100 0.73533 0.92651 0.92200 0.85941 0.25574 0.25016 0.15359 1.17469 0.81375 0.79299 0.38572 0.81253 0.84054 0.77847 0.10561 0.08538 0.06083 1.17426 0.81426 0.72616 0.71238 0.91201 0.90703 0.88269 0.23291 0.22645 0.18748 1.17424 0.81411 0.72183 0.66713 0.87485 0.89021 0.92350 0.09806 0.16718 0.23032 1.17436 0.81389 0.74338 0.64351 0.90144 0.92334 0.80415 0.14082 0.16859 0.24433 1.17423 0.81427 0.72219 0.72087 0.91400 0.87753 0.92012 0.21113 0.18237 0.23034 1.17464 0.81383 0.79102 0.35736 0.82704 0.92833 0.70344 0.05786 0.04248 0.14065 1.17421 0.81422 0.72631 0.72319 0.93178 0.89053 0.91294 0.22816 0.17957 0.22460 0.51623 0.26372 0.51790 0.24739 0.51410 0.27942 0.51395 0.26531 0.51343 0.28532 0.51542 0.27767 0.51613 0.24387 0.51593 0.27233 0.51691 0.25995 0.51747 0.25747 0.51430 0.21282 0.51631 0.26057 0.51262 0.27134 0.51210 0.26294 0.51192 0.23797 0.51121 0.26149 0.51497 0.26211 0.51366 0.26826 0.51595 0.26861 0.51148 0.25425 0.51309 0.26646 0.51204 0.26043 0.51089 0.28149 0.51120 0.26615 0.51120 0.26623 0.50878 0.24652 0.50809 0.26086 0.51314 0.21471 0.51100 0.26011 0.50988 0.26900 0.51104 0.26821 0.50256 0.25512 0.50768 0.24240 0.50586 0.24014</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="59">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">O O C C 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 H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">-0.214591 -0.235067 -0.105213 0.389901 -0.164788 -0.099492 -0.244135 0.223577 -0.538254 -0.616421 -0.536777 -0.067532 -0.516474 -0.191210 0.445165 -0.828238 -0.494635 -0.812184 0.149499 -0.775636 -0.561427 -0.557808 -0.767064 0.163345 -0.805507 0.220046 0.234702 0.206477 0.220748 0.201255 0.206918 0.239999 0.211736 0.223138 0.225058 0.272885 0.223124 0.216037 0.224965 0.250114 0.227302 0.222920 0.218079 0.215447 0.234270 0.220446 0.227529 0.207615 0.222651 0.222575 0.244703 0.231052 0.272154 0.228899 0.221127 0.220749 0.242323 0.249925 0.253996</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.03522590e+00 -1.05207993e-01 7.41472924e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.6313 -0.2674 0.1885</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6515</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-212.7005 -144.0790 -153.8822</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.9802 25.1869 1.8239</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-42.4799 26.1416 16.3383 2.9802 25.1869 1.8239</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-152.8966 -6.3942 -3.0484 10.2101 8.6308 15.1670 -4.7136 0.1644 -0.1163 -16.0371</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13958.3695 -2448.5888 -922.2071 117.9113 869.2225 -8.5901 16.8080 -42.6282 16.4897 -2099.7658 -2095.2837 -567.1080 26.6590 -29.1352 -1.9511</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1045.8815637</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.351E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.599E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-31.5827774,19.4356223,12.1471551,2.2157045,18.7258549,1.3560522</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C23H34O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0352259 -0.105208 0.0741473</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.55907513"
                        y3="-0.62520531"
                        z3="0.7999733">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000040063 0.000027870 0.000005427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000048773 -0.000013862 -0.000000451</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000003613 0.000057602 -0.000029575</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000015708 -0.000063853 0.000026680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000017144 0.000004905 0.000005690</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000025989 -0.000020670 0.000014466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000078762 0.000055487 -0.000029211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000002363 0.000007323 -0.000038133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000004936 0.000008802 0.000000861</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000048762 -0.000062681 -0.000012301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000009074 0.000012988 -0.000019375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000058176 0.000000145 0.000018333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000044823 -0.000000378 -0.000016421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000057841 -0.000008520 -0.000006276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000034929 0.000005832 0.000030399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000011936 0.000026402 0.000007214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000013242 -0.000016045 0.000000586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002878 -0.000010683 0.000057216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000110697 -0.000062104 -0.000037806</array>
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                  <bond atomRefs2="a16 a40" order="S"/>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H34O2/c1-13-10-17-18(22(4)8-6-16(25)12-19(13)22)7-9-23(5)20(17)11-14(2)21(23)15(3)24/h12-14,17-18,20-21H,6-11H2,1-5H3">
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         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000102167</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">171</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C23H34O2)]</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>
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                        y3="-0.4794"
                        z3="-1.26014"/>
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                        y3="0.75666"
                        z3="-0.16432"/>
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                        x3="-2.26136"
                        y3="-0.49918"
                        z3="0.17608"/>
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                        x3="0.02554"
                        y3="0.70854"
                        z3="0.4406"/>
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                        x3="0.75264"
                        y3="-0.57018"
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                        x3="-3.60081"
                        y3="-0.07648"
                        z3="-0.55685"/>
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                        x3="-1.54085"
                        y3="-1.74105"
                        z3="-0.40115"/>
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                        y3="-2.70492"
                        z3="-0.83157"/>
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                        y3="-2.05395"
                        z3="0.81638"/>
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                        z3="-0.63027"/>
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                        z3="0.7509"/>
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                        z3="-0.80403"/>
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                        z3="0.66888"/>
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                        x3="-5.49186"
                        y3="-1.80749"
                        z3="-2.03245"/>
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                        id="a58"
                        x3="-4.19158"
                        y3="-2.72118"
                        z3="-1.24032"/>
                  <atom elementType="H"
                        id="a59"
                        x3="-5.87166"
                        y3="-2.77916"
                        z3="-0.56963"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a26" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a27" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a28" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a29" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a30" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a32" order="S"/>
                  <bond atomRefs2="a10 a33" order="S"/>
                  <bond atomRefs2="a11 a34" order="S"/>
                  <bond atomRefs2="a11 a35" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a36" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a38" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a39" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a16 a42" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a44" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a47" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a49" order="S"/>
                  <bond atomRefs2="a20 a50" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a52" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a53" order="S"/>
                  <bond atomRefs2="a23 a55" order="S"/>
                  <bond atomRefs2="a23 a56" order="S"/>
                  <bond atomRefs2="a23 a54" order="S"/>
                  <bond atomRefs2="a25 a57" order="S"/>
                  <bond atomRefs2="a25 a58" order="S"/>
                  <bond atomRefs2="a25 a59" order="S"/>
               </bondArray>
               <formula concise="C 23 H 34 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">308.2448999999998</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/C23H34O2/c1-13-10-17-18(22(4)8-6-16(25)12-19(13)22)7-9-23(5)20(17)11-14(2)21(23)15(3)24/h12-14,17-18,20-21H,6-11H2,1-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,20,25,18,16,21,11,17,9,13,10,22,14,12,19,24,5,6,15,3,7,8,4,1,2/CRV:12.3,15.3,16.3,19.3,24.1,25.1/rA:59O1O1CCCCCCCCCCCCC3CCCC3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6;s4;s3;s6s9;s7s10;s5;s13;s8s14;s4;s8;s8;s1s7;s12;s17;s15;s14;s2s21s22;s19;s3;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s16;s16;s16;s17;s17;s18;s18;s18;s20;s20;s20;s21;s21;s22;s23;s23;s23;s25;s25;s25;/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-21911.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=000102167-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">000102167</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">16 16 12 12 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">0 0 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 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000135 0.000033 0.009181 0.001793</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">-6.115096e-07</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">2365.9145911225</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">318</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">736</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">318</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">94</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">94</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">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">C23H34O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.489485"
                                 y3="-0.602191"
                                 z3="0.839893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.230222"
                                 y3="-0.495465"
                                 z3="-1.332767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.327408"
                                 y3="0.767746"
                                 z3="-0.153003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.197374"
                                 y3="-0.486761"
                                 z3="0.185114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.097874"
                                 y3="0.707592"
                                 z3="0.437684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.813645"
                                 y3="-0.570138"
                                 z3="-0.099022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.541752"
                                 y3="-0.051346"
                                 z3="-0.531155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.306611"
                                 y3="-0.714843"
                                 z3="0.410435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.488588"
                                 y3="-1.727113"
                                 z3="-0.409621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.245964"
                                 y3="1.964588"
                                 z3="0.188975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.036045"
                                 y3="-1.854068"
                                 z3="0.125873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.690097"
                                 y3="1.472711"
                                 z3="-0.188257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.915196"
                                 y3="1.962152"
                                 z3="0.068607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.375274"
                                 y3="1.894319"
                                 z3="0.598457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.059817"
                                 y3="0.607417"
                                 z3="0.135816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.434873"
                                 y3="-0.669879"
                                 z3="1.708179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.974035"
                                 y3="-1.887295"
                                 z3="-0.377033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.371999"
                                 y3="-1.009728"
                                 z3="1.943576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.761589"
                                 y3="-0.891565"
                                 z3="-0.150584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.322511"
                                 y3="2.269039"
                                 z3="-1.349342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.5130"
                                 y3="-1.905659"
                                 z3="-0.298677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.301956"
                                 y3="0.627827"
                                 z3="-0.449874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.136189"
                                 y3="3.196482"
                                 z3="0.276081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.098668"
                                 y3="-0.575707"
                                 z3="-0.76199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.067255"
                                 y3="-2.10368"
                                 z3="-1.023341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.203873"
                                 y3="0.760602"
                                 z3="-1.261784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.025583"
                                 y3="0.657607"
                                 z3="1.544907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.890389"
                                 y3="-0.42636"
                                 z3="-1.20282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.369768"
                                 y3="-0.171839"
                                 z3="-1.622266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.462492"
                                 y3="-1.637068"
                                 z3="-1.516574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.040037"
                                 y3="-2.658453"
                                 z3="-0.170327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.180413"
                                 y3="2.213127"
                                 z3="1.26583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.972637"
                                 y3="2.876729"
                                 z3="-0.3724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.070014"
                                 y3="-2.102081"
                                 z3="1.203519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.444843"
                                 y3="-2.712996"
                                 z3="-0.377319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.358309"
                                 y3="1.550969"
                                 z3="0.689855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.429895"
                                 y3="2.866689"
                                 z3="0.482743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.934098"
                                 y3="2.081436"
                                 z3="-1.035534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.298325"
                                 y3="1.820863"
                                 z3="1.707646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.026643"
                                 y3="0.156099"
                                 z3="2.136692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.997426"
                                 y3="-1.600796"
                                 z3="1.904007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.485037"
                                 y3="-0.7326"
                                 z3="2.265706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.678677"
                                 y3="-1.80593"
                                 z3="-1.443226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.578842"
                                 y3="-2.851101"
                                 z3="-0.006785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="3.419473"
                                 y3="-1.022854"
                                 z3="2.294331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.834772"
                                 y3="-0.250096"
                                 z3="2.537927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="1.928798"
                                 y3="-1.994715"
                                 z3="2.174915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.68143"
                                 y3="2.236631"
                                 z3="-2.252016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.315693"
                                 y3="1.864199"
                                 z3="-1.621323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.460691"
                                 y3="3.330585"
                                 z3="-1.072562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="4.942407"
                                 y3="-2.718357"
                                 z3="-0.910721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="4.849288"
                                 y3="-2.080961"
                                 z3="0.743716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="4.805039"
                                 y3="1.575393"
                                 z3="-0.671359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="4.142877"
                                 y3="3.21364"
                                 z3="0.730337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="3.248541"
                                 y3="3.337677"
                                 z3="-0.815017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="2.57529"
                                 y3="4.063213"
                                 z3="0.67072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="-5.455459"
                                 y3="-1.760525"
                                 z3="-2.003001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-4.152087"
                                 y3="-2.687223"
                                 z3="-1.231328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-5.82587"
                                 y3="-2.742824"
                                 z3="-0.54488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a26" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a27" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a28" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a29" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a30" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a32" order="S"/>
                           <bond atomRefs2="a10 a33" order="S"/>
                           <bond atomRefs2="a11 a34" order="S"/>
                           <bond atomRefs2="a11 a35" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a36" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a38" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a39" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a16 a42" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a44" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a47" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a49" order="S"/>
                           <bond atomRefs2="a20 a50" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a52" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a53" order="S"/>
                           <bond atomRefs2="a23 a55" order="S"/>
                           <bond atomRefs2="a23 a56" order="S"/>
                           <bond atomRefs2="a23 a54" order="S"/>
                           <bond atomRefs2="a25 a57" order="S"/>
                           <bond atomRefs2="a25 a58" order="S"/>
                           <bond atomRefs2="a25 a59" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 34 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">308.2448999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H34O2/c1-13-10-17-18(22(4)8-6-16(25)12-19(13)22)7-9-23(5)20(17)11-14(2)21(23)15(3)24/h12-14,17-18,20-21H,6-11H2,1-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:23,20,25,18,16,21,11,17,9,13,10,22,14,12,19,24,5,6,15,3,7,8,4,1,2/CRV:12.3,15.3,16.3,19.3,24.1,25.1/rA:59O1O1CCCCCCCCCCCCC3CCCC3CCC3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s6;s4;s3;s6s9;s7s10;s5;s13;s8s14;s4;s8;s8;s1s7;s12;s17;s15;s14;s2s21s22;s19;s3;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s16;s16;s16;s17;s17;s18;s18;s18;s20;s20;s20;s21;s21;s22;s23;s23;s23;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4787771 0.1148308 0.1020601</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= 23871 NPrTT= 118968 LenC2= 20825 LenP2D= 64729.</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= 318 RedAO= T EigKep= 6.31D-04 NBF= 318</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318</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= 297 297 297 301 301 MxSgAt= 59 MxSgA2= 59.</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">-1045.28573384737</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.49482944191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.209095594537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.66345238658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.168622944671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1042.66524294379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.998209442793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.44953133685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.784288393068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.78407503099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.334543694136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.75053958287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.033535448125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.86551552966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114975946792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.88070168348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015186153828</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.88121573139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000514047910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.88135221848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000136487089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.88136343197</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011213484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.88154941489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000185982928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.88156190647</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012491579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.88156147290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000433569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.88156198753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000514624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.88156202640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000038870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.88156202675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.88156202695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000207</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1045.88156202699</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</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">-1045.88156203</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.040328315384e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.162159673016e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.710035204482e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      326392 IEndB=      326392 NGot=   939524096 MDV=   939315787</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939315787 LenY=   939214222</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 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=111111111</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= 939523184 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 770000000 NMat= 180 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 0 Test12= 2.11D-14 1.00D-09 XBig12= 4.20D+02 1.35D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 177 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 2.11D-14 1.00D-09 XBig12= 1.72D+02 3.38D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 2.11D-14 1.00D-09 XBig12= 3.02D-01 4.66D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 2.11D-14 1.00D-09 XBig12= 9.51D-05 5.51D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 4 Test12= 2.11D-14 1.00D-09 XBig12= 5.96D-09 4.34D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 2.11D-14 1.00D-09 XBig12= 4.37D-13 6.98D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.11D-14 1.00D-09 XBig12= 1.71D-15 1.94D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 795 with 180 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 246.65 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">314.650 -3.488 232.905 -14.539 3.255 192.383</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">492.573 -15.492 375.558 -70.532 13.928 386.940</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">PT14762.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-27T07:26:33.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="94">-18.75469 -18.73839 -9.98852 -9.97398 -9.93106 -9.93097 -9.92209 -9.91870 -9.91192 -9.90898 -9.90667 -9.90361 -9.90323 -9.90259 -9.90221 -9.90179 -9.90100 -9.90034 -9.90012 -9.89970 -9.89711 -9.89181 -9.89132 -9.88581 -9.88391 -0.94936 -0.93007 -0.80149 -0.78353 -0.73863 -0.73546 -0.70677 -0.69333 -0.68260 -0.67004 -0.66806 -0.63921 -0.62370 -0.62035 -0.60608 -0.59358 -0.57336 -0.54656 -0.53431 -0.52119 -0.50866 -0.49868 -0.48181 -0.46411 -0.44808 -0.43520 -0.43453 -0.42512 -0.42244 -0.41708 -0.41174 -0.40065 -0.39944 -0.38626 -0.38505 -0.38034 -0.37644 -0.37352 -0.37031 -0.36625 -0.35889 -0.35856 -0.34972 -0.34820 -0.34437 -0.34024 -0.33613 -0.33393 -0.33079 -0.32804 -0.32250 -0.31863 -0.31314 -0.31042 -0.30759 -0.30345 -0.29563 -0.29534 -0.28690 -0.28513 -0.28037 -0.27692 -0.27218 -0.26685 -0.25516 -0.24892 -0.22715 -0.19872 -0.18572</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="224">-0.08471 -0.06698 0.01817 0.05747 0.05992 0.06969 0.07391 0.07850 0.08265 0.08592 0.09117 0.09625 0.09822 0.10142 0.10307 0.10882 0.11375 0.11794 0.12063 0.12219 0.12533 0.12971 0.13098 0.13594 0.13735 0.14060 0.14455 0.14660 0.14954 0.15427 0.15954 0.16065 0.16383 0.16650 0.16944 0.17037 0.17701 0.18001 0.18330 0.18472 0.18893 0.19209 0.19475 0.19935 0.20446 0.20824 0.21249 0.21437 0.21656 0.21791 0.22371 0.22722 0.23202 0.23375 0.24023 0.24343 0.24524 0.25928 0.26114 0.26202 0.26471 0.27648 0.27972 0.28459 0.28991 0.29328 0.29835 0.30275 0.30890 0.31241 0.31450 0.32801 0.33427 0.33657 0.34014 0.34290 0.34989 0.35157 0.35836 0.36487 0.36856 0.37158 0.37417 0.39040 0.39294 0.39963 0.40677 0.40942 0.41907 0.42071 0.42354 0.43093 0.43888 0.44050 0.44939 0.45409 0.45837 0.46581 0.47229 0.47413 0.48400 0.49621 0.49783 0.50818 0.51187 0.51513 0.52144 0.53049 0.53641 0.54422 0.54768 0.56174 0.56729 0.57091 0.57325 0.58640 0.59189 0.59886 0.60548 0.61637 0.64277 0.64617 0.65195 0.66686 0.67163 0.69099 0.70967 0.72649 0.74063 0.77552 0.78884 0.80600 0.80879 0.82653 0.83641 0.84325 0.85445 0.86755 0.87689 0.88556 0.88920 0.89616 0.90292 0.91149 0.94448 0.94798 0.95157 0.96230 0.97293 0.97946 0.98476 1.00645 1.01466 1.02570 1.03683 1.04462 1.05302 1.06505 1.06795 1.07959 1.08426 1.08640 1.09477 1.10176 1.10588 1.11217 1.11401 1.12250 1.13150 1.14313 1.14740 1.16350 1.17391 1.18462 1.18737 1.20315 1.21861 1.22090 1.23449 1.24059 1.27022 1.28083 1.29361 1.31797 1.32695 1.33698 1.35227 1.37039 1.39133 1.40495 1.42822 1.46214 1.48204 1.51661 1.59182 1.64132 1.67044 1.71377 1.72659 22.38388 22.45397 22.52458 22.55255 22.57759 22.59040 22.60492 22.61806 22.62242 22.63140 22.63646 22.65034 22.67061 22.67496 22.68511 22.69586 22.69927 22.71305 22.73135 22.75106 22.76159 22.77153 22.79206 41.55631 41.56942</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="59">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">O O C C 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 H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">-0.214593 -0.235069 -0.105057 0.389809 -0.164865 -0.099481 -0.244181 0.223615 -0.538211 -0.616459 -0.536794 -0.067544 -0.516427 -0.191197 0.445064 -0.828204 -0.494653 -0.812164 0.149508 -0.775624 -0.561382 -0.557800 -0.767072 0.163341 -0.805505 0.220015 0.234707 0.206483 0.220776 0.201245 0.206908 0.240010 0.211738 0.223145 0.225061 0.272886 0.223116 0.216023 0.224966 0.250110 0.227298 0.222919 0.218081 0.215455 0.234269 0.220440 0.227528 0.207613 0.222651 0.222576 0.244696 0.231040 0.272161 0.228901 0.221128 0.220750 0.242325 0.249927 0.253998</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O C C 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="25">-0.214593 -0.235069 0.114958 0.389809 0.069842 0.107001 -0.023405 0.223615 -0.130058 -0.164710 -0.088587 0.205342 -0.077289 0.033769 0.445064 -0.127877 -0.061116 -0.129928 0.149508 -0.122785 -0.085646 -0.285639 -0.096293 0.163341 -0.059255</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.03496558e+00 -1.00791124e-01 8.32853991e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.14650176e+02 -3.48836067e+00 2.32904908e+02 -1.45394771e+01 3.25512680e+00 1.92382676e+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">-15.8737 -10.2957 -0.0005 -0.0001 0.0005 2.2355 27.8285 31.9344 56.1582</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="171">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="171">27.6906 31.5606 56.1099 62.0281 62.8395 92.7953 106.1818 132.5107 142.5620 144.8879 147.9306 171.0934 193.7146 197.8315 208.1973 221.1297 230.7256 238.2330 246.8288 258.9893 269.4987 276.0206 285.4704 309.4462 321.6120 331.7773 363.8849 368.9933 387.9705 393.9930 409.8194 414.8352 446.5638 461.6105 483.2768 506.0085 507.4851 524.5598 537.8257 544.5389 582.0861 585.3293 618.9462 643.7401 646.2846 682.0279 732.5651 755.4054 779.1105 810.6981 824.2972 841.8968 844.3191 871.5336 883.4113 900.0945 905.5469 915.2362 922.5210 928.2884 936.6448 945.6086 954.0012 961.0145 967.4510 987.2683 999.8152 1008.8458 1018.6744 1024.4828 1031.4268 1048.6219 1061.5163 1069.9015 1081.3859 1087.2107 1101.0976 1109.7889 1116.8082 1122.2628 1124.1316 1133.4983 1143.7796 1158.4536 1162.8837 1177.9818 1185.3698 1187.1738 1196.7948 1204.7900 1221.0918 1231.8978 1236.4395 1243.2875 1260.0281 1270.6678 1275.7171 1283.1472 1285.8790 1292.6291 1296.0901 1301.3412 1319.1923 1323.8034 1326.1411 1328.6547 1331.6582 1337.8742 1343.6546 1351.2973 1353.9644 1357.1576 1364.9560 1367.6491 1384.7821 1391.9177 1392.1745 1400.3290 1441.7585 1443.6444 1450.9114 1460.0830 1463.2728 1466.8120 1469.9817 1471.5450 1473.8058 1476.7388 1480.0123 1480.8495 1483.6742 1484.2133 1486.2270 1493.2917 1582.8882 1616.7581 1619.9651 2907.8450 2914.0093 2922.6643 2952.3784 2956.4844 2960.6227 2964.4514 2968.5624 2973.9668 2976.9730 2978.9404 2981.5286 2983.7137 2986.6015 2992.6858 2995.6961 3010.3791 3016.1132 3029.7499 3041.8054 3046.0529 3050.8503 3060.3010 3061.3709 3062.6201 3066.8716 3072.7080 3075.4053 3078.6705 3079.0256 3079.3288 3097.5356 3118.2991 3143.2435</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="171">4.0253 4.9672 3.2005 3.6557 3.8004 3.2834 1.1239 2.5286 3.7491 2.0988 2.8216 1.5195 2.4051 2.1922 1.8644 2.1449 1.8574 1.6642 2.5868 1.5727 1.9242 2.2509 1.9062 2.8944 2.7764 2.6685 3.0539 3.2723 2.5917 3.0625 2.9200 3.1156 2.9469 2.7145 3.1800 2.7082 3.3004 2.5352 2.8740 3.1003 3.8003 3.1563 3.7543 3.4017 2.4545 3.2891 3.0673 2.8120 2.1520 2.4705 2.2715 2.3650 2.3921 2.4196 1.5835 1.7319 1.8343 1.8155 1.7420 1.8056 2.0294 1.8879 1.7095 1.9030 1.7699 2.1564 2.0781 1.7975 1.8921 1.9306 1.8630 1.7834 2.2968 2.1494 2.0098 2.3982 1.8960 1.8046 2.2828 1.8666 2.5501 2.1899 1.9184 1.8328 1.9161 2.0913 1.7691 1.8617 2.4486 1.7741 1.5848 1.5388 1.5627 1.3888 1.4446 1.5180 1.6326 1.6307 1.5020 1.3663 1.5554 1.4221 1.4561 1.3869 1.3736 1.3672 1.4052 1.4459 1.5440 1.3954 1.6421 1.7859 1.2526 1.4759 1.2100 1.1996 1.2102 1.1980 1.0744 1.0791 1.0589 1.0718 1.0862 1.0824 1.0744 1.0646 1.0637 1.0446 1.0524 1.0549 1.0558 1.0485 1.0777 1.0649 10.3046 7.4840 7.3153 1.0815 1.0800 1.0793 1.0620 1.0678 1.0762 1.0397 1.0763 1.0641 1.0384 1.0363 1.0598 1.0399 1.0622 1.0543 1.0482 1.0842 1.0944 1.0997 1.0990 1.1021 1.1005 1.0989 1.0943 1.0961 1.0990 1.0994 1.0991 1.0993 1.0970 1.0993 1.0981 1.1007 1.0901</array>
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                        <array dataType="xsd:double" dictRef="cc:irintensity" size="171">2.6172 2.9564 0.4011 0.2593 4.9260 1.4709 0.4118 0.6227 0.1256 2.4921 0.4687 1.1630 0.0996 0.7354 0.9755 0.1135 2.0181 0.0931 0.5796 1.9571 1.4164 0.1762 0.8808 0.5780 1.9300 0.3639 0.2110 0.1687 0.5151 2.5422 0.8810 3.5778 0.7000 2.6114 1.1321 0.4024 3.1578 0.2554 3.4540 0.2527 10.1816 4.0401 3.0100 0.2665 1.1395 11.0326 2.5377 1.2209 4.0074 0.6773 2.2872 6.2056 2.8865 1.3040 8.5701 1.3764 7.3849 14.2582 1.7171 3.6921 0.1168 3.6302 7.4843 13.8378 2.8075 2.3641 0.2257 8.0266 1.6777 2.5526 5.1583 0.2688 2.0436 0.4078 0.8395 1.7692 5.9045 2.3421 2.3341 5.7665 12.4760 2.4076 2.8523 53.2348 2.0031 21.7608 3.9686 28.7423 3.3379 14.6600 7.7650 10.6112 33.9745 21.1994 16.6867 1.7680 25.8067 20.7243 23.7985 1.5526 17.3141 4.6053 2.9302 9.9855 2.4607 2.2992 3.5363 0.8821 18.1430 2.5088 7.8511 3.1300 63.0405 16.8091 13.0485 12.7507 20.1031 33.5966 15.7698 19.4030 11.2451 5.8375 2.4269 6.4847 16.5403 0.7961 3.5366 13.0665 12.8134 6.3575 7.9008 12.9919 3.7035 8.5326 135.9787 257.9361 82.3621 1.6393 19.6074 10.4204 31.5297 13.3422 18.6441 34.7388 43.3059 29.8342 7.5818 29.3748 19.2475 28.1000 25.5220 8.3207 21.5147 11.5782 45.2391 33.4481 44.7620 30.5072 30.3211 52.6410 11.3699 23.8905 34.6744 28.9656 42.9437 31.1692 30.1100 31.8458 26.1459 17.0790 6.4186</array>
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</module>
