<?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-KIMIK2105</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000124254</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-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="5.1771"
                        y3="0.0977"
                        z3="-1.8818"/>
                  <atom elementType="O" id="a2" x3="4.7315" y3="1.0308" z3="0.5709"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.0521"
                        y3="0.1903"
                        z3="-0.9351"/>
                  <atom elementType="C" id="a4" x3="2.2853" y3="0.6154" z3="0.4619"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.5149"
                        y3="-0.6642"
                        z3="0.0625"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.0638"
                        y3="-0.6724"
                        z3="0.5626"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.6879"
                        y3="0.5575"
                        z3="-0.0337"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.7125"
                        y3="0.2672"
                        z3="-0.0713"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.5706"
                        y3="1.8105"
                        z3="-0.1905"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.4435"
                        y3="-1.7895"
                        z3="0.5076"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.0850"
                        y3="1.8817"
                        z3="0.2058"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.6888"
                        y3="-1.9963"
                        z3="0.2771"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.8628"
                        y3="-1.2418"
                        z3="0.2673"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.1563"
                        y3="0.6382"
                        z3="0.4902"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.3424"
                        y3="0.8520"
                        z3="1.9992"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.1033"
                        y3="-1.9049"
                        z3="0.8677"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.8694"
                        y3="-0.7018"
                        z3="0.3745"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.9233"
                        y3="0.4975"
                        z3="-1.5733"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.9246"
                        y3="1.7599"
                        z3="-0.2399"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.7394"
                        y3="-2.4017"
                        z3="-1.2015"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.4242"
                        y3="1.6878"
                        z3="-0.0111"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.1205"
                        y3="-0.8490"
                        z3="-0.0896"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.9462"
                        y3="0.3351"
                        z3="-0.4196"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.4684"
                        y3="-0.7097"
                        z3="-1.0350"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.0724"
                        y3="-0.5640"
                        z3="1.6549"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.7275"
                        y3="0.4246"
                        z3="-1.1244"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.6123"
                        y3="1.7359"
                        z3="-1.2836"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.0696"
                        y3="2.7496"
                        z3="0.0765"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.2753"
                        y3="-2.7100"
                        z3="-0.0603"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.3034"
                        y3="-2.0287"
                        z3="1.5679"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.0088"
                        y3="2.1808"
                        z3="1.2559"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.3703"
                        y3="2.6882"
                        z3="-0.3806"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.1708"
                        y3="-2.8047"
                        z3="0.8101"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.4791"
                        y3="-1.3936"
                        z3="1.1613"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.3476"
                        y3="-1.7953"
                        z3="-0.5449"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.1269"
                        y3="0.8880"
                        z3="1.5604"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.3563"
                        y3="0.9397"
                        z3="2.4611"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.8677"
                        y3="0.0477"
                        z3="2.5240"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.8769"
                        y3="1.7830"
                        z3="2.2221"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.0287"
                        y3="-1.8314"
                        z3="1.9610"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.6467"
                        y3="-2.8365"
                        z3="0.6646"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.8636"
                        y3="1.5599"
                        z3="-1.8275"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.2271"
                        y3="-0.0629"
                        z3="-2.2017"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.7290"
                        y3="1.6997"
                        z3="-1.3192"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.5691"
                        y3="2.7409"
                        z3="0.0946"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.2638"
                        y3="-2.5686"
                        z3="-1.6041"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.2904"
                        y3="-3.3416"
                        z3="-1.3185"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.2342"
                        y3="-1.6524"
                        z3="-1.8257"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.5921"
                        y3="0.6778"
                        z3="0.2865"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.9224"
                        y3="2.4547"
                        z3="-0.6139"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.6761"
                        y3="1.8578"
                        z3="1.0413"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.5954"
                        y3="-1.8204"
                        z3="-0.1733"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a49" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
               </bondArray>
               <formula concise="C 20 H 29 F 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">291.21120319999983</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/C20H29FO2/c1-12-9-13-10-14(22)3-4-15(13)16-5-7-19(2)17(18(12)16)6-8-20(19,23)11-21/h10,12,15-18,23H,3-9,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,21,19,11,10,9,13,16,22,18,12,17,23,14,7,5,6,4,8,1,3,2/CRV:10.3,13.3,14.3,22.1/rA:52FOO1CCCCCCCCCCCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4;s4;s5;s7s9;s6;s8s10;s7;s4;s12;s14s16;s1s8;s14;s12;s19;s17;s3s21s22;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s15;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s2;s21;s21;s22;/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-10324.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=000124254.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000124254</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">19 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">18.9984033 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 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="52">1 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 19 19 20 20 20 21 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">18 8 49 23 5 8 9 15 6 10 24 7 12 25 11 14 26 13 18 11 27 28 13 29 30 31 32 16 20 33 34 35 17 19 36 37 38 39 17 40 41 22 42 43 21 44 45 46 47 48 23 50 51 23 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.3517 1.4261 0.9727 1.2287 1.5461 1.5628 1.5378 1.5564 1.5349 1.5254 1.0994 1.5599 1.5494 1.0977 1.5519 1.5611 1.0995 1.5538 1.5341 1.5392 1.0964 1.0964 1.5402 1.0946 1.0959 1.0959 1.0962 1.5356 1.534 1.0981 1.0964 1.0959 1.5223 1.5432 1.0994 1.0924 1.0946 1.0964 1.5092 1.0983 1.0975 1.3425 1.094 1.0925 1.5187 1.0985 1.0957 1.0938 1.0958 1.0936 1.5064 1.0953 1.0954 1.4808 1.0845</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="112">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">8 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 12 6 6 6 11 11 14 2 2 2 4 4 13 4 4 4 11 11 27 5 5 5 13 13 29 7 7 7 9 9 31 6 6 6 16 16 20 8 8 8 10 10 34 7 7 7 17 17 19 4 4 4 37 37 38 12 12 12 17 17 40 14 14 16 1 1 1 8 8 42 14 14 14 21 21 44 12 12 12 46 46 47 19 19 19 23 23 50 17 17 23 3 3 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">49 8 9 15 9 15 15 6 10 24 10 24 24 7 12 25 12 25 25 11 14 26 14 26 26 4 13 18 13 18 18 11 27 28 27 28 28 13 29 30 29 30 30 9 31 32 31 32 32 16 20 33 20 33 33 10 34 35 34 35 35 17 19 36 19 36 36 37 38 39 38 39 39 17 40 41 40 41 41 16 22 22 8 42 43 42 43 43 21 44 45 44 45 45 46 47 48 47 48 48 23 50 51 50 51 51 23 52 52 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="112">107.8305 100.516 107.5795 113.5307 116.9262 109.7152 108.5388 113.038 103.4056 108.2523 118.459 106.5616 106.6489 109.076 113.8129 108.4385 111.6656 107.8366 105.7562 111.9492 111.4528 107.5338 111.8736 105.9132 107.7749 112.3076 110.6554 105.208 103.3184 115.2186 110.234 112.0429 110.6348 110.537 107.2501 109.6906 106.4835 104.6627 112.0525 111.4387 111.0824 110.2652 107.3833 113.6719 109.764 109.7783 109.9958 107.2888 106.0361 109.0086 114.7996 108.0865 110.8589 106.957 106.7889 106.8708 111.5011 111.8252 109.9708 110.1009 106.6012 111.6903 110.309 108.2568 111.7547 106.6498 107.9813 113.372 112.2989 110.3503 106.8247 106.6136 107.0075 112.9149 108.9217 109.5361 107.845 111.4004 105.9418 116.0456 124.0089 119.9097 107.8494 106.548 107.9447 111.4553 113.4892 109.2502 112.6946 109.6541 110.1694 108.7379 108.4743 106.9313 111.3989 110.2544 112.583 106.9188 108.0259 107.413 110.118 109.4499 111.3738 108.7766 108.6757 108.39 120.5975 122.2066 117.0564 122.1063 120.075 117.6715</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="191">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="191">49 49 49 8 8 8 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 24 24 24 4 4 4 6 6 6 24 24 24 5 5 5 12 12 12 25 25 25 5 5 5 7 7 7 25 25 25 6 6 6 14 14 14 26 26 26 6 6 6 11 11 11 26 26 26 2 2 2 4 4 4 18 18 18 2 2 2 4 4 4 13 13 13 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 20 20 20 33 33 33 6 6 6 16 16 16 33 33 33 7 7 19 19 36 36 7 7 7 17 17 17 36 36 36 12 12 40 40 41 41 14 14 16 16 14 14 14 44 44 44 45 45 45 19 19 50 50 51 51 17 17 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="191">2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 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 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 19 19 19 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="191">8 8 8 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="191">4 13 18 6 10 24 6 10 24 6 10 24 2 13 18 2 13 18 2 13 18 11 27 28 11 27 28 11 27 28 37 38 39 37 38 39 37 38 39 7 12 25 7 12 25 7 12 25 13 29 30 13 29 30 13 29 30 11 14 26 11 14 26 11 14 26 16 20 33 16 20 33 16 20 33 9 31 32 9 31 32 9 31 32 17 19 36 17 19 36 17 19 36 10 34 35 10 34 35 10 34 35 1 42 43 1 42 43 1 42 43 7 31 32 7 31 32 7 31 32 8 34 35 8 34 35 8 34 35 17 40 41 17 40 41 17 40 41 46 47 48 46 47 48 46 47 48 16 22 16 22 16 22 21 44 45 21 44 45 21 44 45 14 22 14 22 14 22 23 52 23 52 23 50 51 23 50 51 23 50 51 3 22 3 22 3 22 3 21 3 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="191">172.0998 57.2164 -61.8293 175.432 46.1093 -66.7667 -61.7513 168.926 56.05 58.3634 -70.9593 176.1647 -158.4828 -39.2114 81.0767 85.4886 -155.24 -34.9519 -38.6239 80.6476 -159.0644 56.3606 -63.2652 179.0352 168.4249 48.7991 -68.9005 -66.867 173.5072 55.8075 -59.0771 62.1235 -178.5821 -170.6387 -49.4382 69.8562 60.4924 -178.3071 -59.0127 59.4875 -175.0897 -57.7019 -179.3768 -53.954 63.4338 -59.2985 66.1242 -176.488 -34.8942 -155.3691 84.2745 -160.8234 78.7017 -41.6547 79.1434 -41.3315 -161.6879 -51.365 -177.5175 64.5691 -178.0247 55.8229 -62.0906 66.2051 -59.9473 -177.8608 177.8433 -57.1243 61.9296 -58.1212 66.9111 -174.035 58.9139 -176.0537 -56.9998 49.3629 -74.2965 169.5268 175.2856 51.6263 -64.5505 -67.5511 168.7896 52.6128 -48.3799 -173.3061 68.7437 -174.5739 60.4999 -57.4504 69.3883 -55.5379 -173.4881 139.0405 18.8376 -100.4079 18.6355 -101.5674 139.1871 -104.9999 134.7972 15.5517 58.3457 -58.2733 177.875 -177.4031 65.9779 -57.8738 -60.9812 -177.6003 58.5481 -52.4908 71.0423 -174.0514 69.099 -167.3678 -52.4616 -175.6442 -52.1111 62.7951 9.7617 130.9408 -111.8851 130.88 -107.9409 9.2332 -110.195 10.984 128.1581 54.8638 -64.9123 179.6378 -72.4384 167.7854 52.3355 171.4999 51.7237 -63.7262 61.7274 -179.7329 -59.8026 -174.215 -55.6753 64.255 -58.0494 60.4904 -179.5794 46.8178 -135.3693 170.9359 -11.2513 -71.2719 106.5409 166.9789 45.7071 -71.7208 42.0894 -79.1824 163.3898 -74.9016 163.8266 46.3988 -50.9961 131.0955 69.3978 -108.5106 -174.7484 7.3431 -5.3493 179.0728 172.3837 -3.1943 -55.9862 -175.5172 64.6486 65.8054 -53.7256 -173.5598 -178.246 62.2231 -57.6112 -144.599 39.8106 -24.6595 159.7501 93.1575 -82.4329 174.6651 -9.651 -9.5359 166.148</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="191">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">312</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">312</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">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 19306 NPrTT= 96711 LenC2= 17172 LenP2D= 54638.</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= 288 RedAO= T EigKep= 7.15D-04 NBF= 288</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 9 out of a maximum of 312</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="150">0.00163 0.00252 0.00312 0.00424 0.00453 0.00454 0.00520 0.00583 0.00782 0.00882 0.01082 0.01091 0.01189 0.01402 0.01598 0.01976 0.02127 0.02305 0.02711 0.02794 0.03254 0.03329 0.03456 0.03477 0.03762 0.03871 0.04031 0.04253 0.04300 0.04378 0.04474 0.04560 0.04677 0.04740 0.04773 0.04805 0.04934 0.04953 0.05061 0.05217 0.05246 0.05274 0.05297 0.05307 0.05460 0.05550 0.05559 0.05576 0.05702 0.05837 0.05900 0.06063 0.06105 0.06404 0.06504 0.07048 0.07193 0.07409 0.07932 0.08121 0.08221 0.08399 0.08472 0.08511 0.09338 0.09399 0.09604 0.09988 0.11125 0.11688 0.11750 0.12558 0.12914 0.14053 0.14846 0.15425 0.15773 0.15922 0.15986 0.15992 0.16000 0.16003 0.16008 0.16037 0.16096 0.16254 0.16617 0.16820 0.17981 0.18655 0.19307 0.20168 0.21422 0.21839 0.22545 0.23061 0.24319 0.24972 0.25550 0.25933 0.26289 0.26687 0.27113 0.27178 0.27289 0.27475 0.28142 0.28288 0.28700 0.28818 0.28919 0.29067 0.29312 0.29556 0.30451 0.31072 0.32724 0.33517 0.33745 0.33795 0.33823 0.33853 0.33881 0.33931 0.33972 0.34013 0.34082 0.34086 0.34106 0.34122 0.34132 0.34148 0.34160 0.34186 0.34193 0.34202 0.34228 0.34278 0.34312 0.34344 0.34397 0.34445 0.34522 0.34779 0.35434 0.38903 0.42165 0.52760 0.55012 0.90215</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.71398849D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00057882 0.00000045</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000050 0.00000024</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="358">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 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 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</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000267 0.000021 0.005974 0.000579</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">-3.862090e-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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 19 19 20 20 20 21 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">18 8 49 23 5 8 9 15 6 10 24 7 12 25 11 14 26 13 18 11 27 28 13 29 30 31 32 16 20 33 34 35 17 19 36 37 38 39 17 40 41 22 42 43 21 44 45 46 47 48 23 50 51 23 52</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.4805 1.4749 0.9924 1.2693 1.5627 1.5724 1.549 1.5534 1.5432 1.5505 1.113 1.5619 1.5572 1.1129 1.5569 1.5689 1.1128 1.5725 1.5361 1.553 1.1098 1.1072 1.5653 1.1045 1.1064 1.1084 1.106 1.5546 1.5472 1.1094 1.104 1.1043 1.5296 1.5523 1.1166 1.1022 1.1036 1.1021 1.517 1.1124 1.1061 1.3722 1.1026 1.1032 1.5429 1.1093 1.1047 1.1046 1.1058 1.1049 1.5285 1.1041 1.1104 1.4772 1.0979</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="112">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="112">8 5 5 5 8 8 9 4 4 4 6 6 10 5 5 5 7 7 12 6 6 6 11 11 14 2 2 2 4 4 13 4 4 4 11 11 27 5 5 5 13 13 29 7 7 7 9 9 31 6 6 6 16 16 20 8 8 8 10 10 34 7 7 7 17 17 19 4 4 4 37 37 38 12 12 12 17 17 40 14 14 16 1 1 1 8 8 42 14 14 14 21 21 44 12 12 12 46 46 47 19 19 19 23 23 50 17 17 23 3 3 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="112">2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="112">49 8 9 15 9 15 15 6 10 24 10 24 24 7 12 25 12 25 25 11 14 26 14 26 26 4 13 18 13 18 18 11 27 28 27 28 28 13 29 30 29 30 30 9 31 32 31 32 32 16 20 33 20 33 33 10 34 35 34 35 35 17 19 36 19 36 36 37 38 39 38 39 39 17 40 41 40 41 41 16 22 22 8 42 43 42 43 43 21 44 45 44 45 45 46 47 48 47 48 48 23 50 51 50 51 51 23 52 52 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="112">107.393 100.8765 107.9685 113.1589 117.1411 107.5111 110.0387 112.7792 104.3373 106.3618 119.0494 106.2968 107.2946 109.1241 113.7038 108.2062 111.6565 107.9876 105.9155 111.9654 112.126 107.195 110.7773 107.2915 107.1799 109.6376 112.4062 106.6399 103.678 113.1843 111.4097 111.0878 110.1332 110.7301 107.8682 109.8173 107.0815 104.4508 112.0459 110.5722 112.0208 110.875 106.9474 113.7944 109.0328 109.4673 109.9332 108.1653 106.1664 108.2968 114.8899 107.412 111.056 107.3081 107.5603 106.9286 108.071 111.1255 111.2646 112.2371 107.1762 111.8624 111.3137 106.4829 111.6322 106.7408 108.5096 111.8677 112.1098 109.3342 107.7774 108.4925 107.0831 113.2766 107.8407 110.6721 107.8946 110.1112 106.77 116.6899 122.3931 120.8597 107.1381 105.4372 105.9849 111.9182 113.9636 111.7298 113.0287 108.4528 110.0123 108.9842 109.2343 106.9385 111.7466 110.0909 112.115 107.3837 108.1492 107.1325 111.5457 111.826 109.8945 108.8365 107.5672 106.9766 123.6144 120.5217 115.7659 122.182 121.9293 115.8129</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="112">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="190">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="190">49 49 49 8 8 8 9 9 9 15 15 15 5 5 5 9 9 9 15 15 15 5 5 5 8 8 8 15 15 15 5 5 5 8 8 8 9 9 9 4 4 4 10 10 10 24 24 24 4 4 4 6 6 6 24 24 24 5 5 5 12 12 12 25 25 25 5 5 5 7 7 7 25 25 25 6 6 6 14 14 14 26 26 26 6 6 6 11 11 11 26 26 26 2 2 2 4 4 4 18 18 18 2 2 2 4 4 4 13 13 13 4 4 4 27 27 27 28 28 28 5 5 5 29 29 29 30 30 30 6 6 6 20 20 20 33 33 33 6 6 6 16 16 16 33 33 33 7 7 19 19 36 36 7 7 7 17 17 17 36 36 36 12 12 40 40 41 41 14 14 16 16 14 14 14 44 44 44 45 45 45 19 19 50 50 51 51 17 17 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="190">2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 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 7 7 7 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 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="190">8 8 8 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="190">4 13 18 6 10 24 6 10 24 6 10 24 2 13 18 2 13 18 2 13 18 11 27 28 11 27 28 11 27 28 37 38 39 37 38 39 37 38 39 7 12 25 7 12 25 7 12 25 13 29 30 13 29 30 13 29 30 11 14 26 11 14 26 11 14 26 16 20 33 16 20 33 16 20 33 9 31 32 9 31 32 9 31 32 17 19 36 17 19 36 17 19 36 10 34 35 10 34 35 10 34 35 1 42 43 1 42 43 1 42 43 7 31 32 7 31 32 7 31 32 8 34 35 8 34 35 8 34 35 17 40 41 17 40 41 17 40 41 46 47 48 46 47 48 46 47 48 16 22 16 22 16 22 21 44 45 21 44 45 21 44 45 14 22 14 22 14 22 23 52 23 52 23 50 51 23 50 51 23 50 51 3 22 3 22 3 22 3 21 3</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="190">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="5.1771"
                                 y3="0.0977"
                                 z3="-1.8818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="4.7315" y3="1.0308" z3="0.5709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.0521"
                                 y3="0.1903"
                                 z3="-0.9351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a4" x3="2.2853" y3="0.6154" z3="0.4619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.5149"
                                 y3="-0.6642"
                                 z3="0.0625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.0638"
                                 y3="-0.6724"
                                 z3="0.5626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.6879"
                                 y3="0.5575"
                                 z3="-0.0337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.7125"
                                 y3="0.2672"
                                 z3="-0.0713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.5706"
                                 y3="1.8105"
                                 z3="-0.1905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.4435"
                                 y3="-1.7895"
                                 z3="0.5076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.0850"
                                 y3="1.8817"
                                 z3="0.2058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.6888"
                                 y3="-1.9963"
                                 z3="0.2771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.8628"
                                 y3="-1.2418"
                                 z3="0.2673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.1563"
                                 y3="0.6382"
                                 z3="0.4902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.3424"
                                 y3="0.8520"
                                 z3="1.9992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.1033"
                                 y3="-1.9049"
                                 z3="0.8677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.8694"
                                 y3="-0.7018"
                                 z3="0.3745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.9233"
                                 y3="0.4975"
                                 z3="-1.5733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.9246"
                                 y3="1.7599"
                                 z3="-0.2399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.7394"
                                 y3="-2.4017"
                                 z3="-1.2015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.4242"
                                 y3="1.6878"
                                 z3="-0.0111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.1205"
                                 y3="-0.8490"
                                 z3="-0.0896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.9462"
                                 y3="0.3351"
                                 z3="-0.4196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.4684"
                                 y3="-0.7097"
                                 z3="-1.0350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.0724"
                                 y3="-0.5640"
                                 z3="1.6549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.7275"
                                 y3="0.4246"
                                 z3="-1.1244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.6123"
                                 y3="1.7359"
                                 z3="-1.2836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.0696"
                                 y3="2.7496"
                                 z3="0.0765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.2753"
                                 y3="-2.7100"
                                 z3="-0.0603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.3034"
                                 y3="-2.0287"
                                 z3="1.5679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.0088"
                                 y3="2.1808"
                                 z3="1.2559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.3703"
                                 y3="2.6882"
                                 z3="-0.3806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.1708"
                                 y3="-2.8047"
                                 z3="0.8101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.4791"
                                 y3="-1.3936"
                                 z3="1.1613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.3476"
                                 y3="-1.7953"
                                 z3="-0.5449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.1269"
                                 y3="0.8880"
                                 z3="1.5604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.3563"
                                 y3="0.9397"
                                 z3="2.4611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.8677"
                                 y3="0.0477"
                                 z3="2.5240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.8769"
                                 y3="1.7830"
                                 z3="2.2221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.0287"
                                 y3="-1.8314"
                                 z3="1.9610">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.6467"
                                 y3="-2.8365"
                                 z3="0.6646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.8636"
                                 y3="1.5599"
                                 z3="-1.8275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.2271"
                                 y3="-0.0629"
                                 z3="-2.2017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.7290"
                                 y3="1.6997"
                                 z3="-1.3192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.5691"
                                 y3="2.7409"
                                 z3="0.0946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.2638"
                                 y3="-2.5686"
                                 z3="-1.6041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.2904"
                                 y3="-3.3416"
                                 z3="-1.3185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.2342"
                                 y3="-1.6524"
                                 z3="-1.8257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.5921"
                                 y3="0.6778"
                                 z3="0.2865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.9224"
                                 y3="2.4547"
                                 z3="-0.6139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.6761"
                                 y3="1.8578"
                                 z3="1.0413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.5954"
                                 y3="-1.8204"
                                 z3="-0.1733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a49" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a21 a50" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 29 F 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">291.21120319999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H29FO2/c1-12-9-13-10-14(22)3-4-15(13)16-5-7-19(2)17(18(12)16)6-8-20(19,23)11-21/h10,12,15-18,23H,3-9,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,21,19,11,10,9,13,16,22,18,12,17,23,14,7,5,6,4,8,1,3,2/CRV:10.3,13.3,14.3,22.1/rA:52FOO1CCCCCCCCCCCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4;s4;s5;s7s9;s6;s8s10;s7;s4;s12;s14s16;s1s8;s14;s12;s19;s17;s3s21s22;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s15;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s2;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6170468 0.1330573 0.1237397</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="82">-9.95853 -9.92453 -9.91604 -9.91413 -9.90811 -9.90659 -9.90159 -9.90054 -9.89952 -9.89872 -9.89496 -9.89457 -9.89414 -9.89282 -9.89125 -9.89106 -9.88404 -9.87799 -1.12546 -0.95262 -0.94945 -0.80342 -0.78349 -0.74310 -0.73260 -0.70424 -0.68542 -0.67750 -0.65286 -0.64964 -0.62767 -0.61390 -0.58889 -0.56832 -0.56350 -0.54085 -0.52598 -0.51973 -0.49007 -0.48504 -0.46969 -0.46296 -0.45915 -0.44959 -0.44269 -0.43698 -0.42105 -0.41461 -0.40708 -0.40468 -0.39645 -0.39132 -0.38004 -0.37477 -0.37223 -0.36411 -0.35677 -0.35304 -0.35119 -0.34669 -0.34145 -0.33882 -0.33224 -0.32240 -0.31494 -0.31119 -0.30972 -0.30755 -0.30281 -0.29957 -0.29764 -0.29509 -0.28856 -0.28615 -0.27830 -0.27270 -0.26517 -0.25381 -0.24623 -0.22819 -0.21905 -0.18296</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="201">-0.07398 0.01985 0.04264 0.05904 0.06485 0.07331 0.07487 0.07962 0.08589 0.09365 0.09869 0.10438 0.11220 0.11481 0.12265 0.12443 0.12522 0.12888 0.12925 0.12978 0.13292 0.14249 0.14760 0.14895 0.15171 0.15332 0.16067 0.16201 0.16902 0.17189 0.17591 0.17752 0.18551 0.18596 0.18975 0.19289 0.20054 0.20164 0.20822 0.21632 0.21652 0.21913 0.22712 0.23091 0.23576 0.23925 0.24220 0.24760 0.25116 0.25962 0.26304 0.26420 0.27227 0.27633 0.28519 0.29347 0.29630 0.30367 0.30602 0.31536 0.32438 0.32934 0.33658 0.33929 0.34906 0.35057 0.35638 0.36214 0.36577 0.36876 0.37056 0.37486 0.38433 0.39497 0.40072 0.41142 0.41481 0.42115 0.43129 0.43632 0.44743 0.45251 0.45692 0.46245 0.46937 0.47487 0.48267 0.48723 0.49778 0.50132 0.51281 0.52273 0.52702 0.53132 0.53925 0.54957 0.55144 0.55950 0.56723 0.57848 0.58453 0.59013 0.59300 0.60480 0.61953 0.62289 0.63795 0.64774 0.67123 0.68534 0.69998 0.71015 0.73689 0.76728 0.79013 0.79464 0.80993 0.81687 0.83920 0.84661 0.86619 0.87855 0.88602 0.89033 0.90318 0.91202 0.92645 0.93725 0.94816 0.96165 0.96866 0.96970 0.98350 0.99140 1.00241 1.00654 1.01790 1.02799 1.03797 1.04778 1.05480 1.06522 1.08083 1.09481 1.10528 1.11528 1.12975 1.13557 1.14258 1.15120 1.15897 1.16815 1.17773 1.18709 1.19785 1.20263 1.22736 1.23729 1.24681 1.26020 1.26715 1.28296 1.30015 1.32782 1.33698 1.35611 1.36401 1.40818 1.41028 1.43837 1.49729 1.50966 1.54716 1.65247 1.67577 1.71674 1.82701 1.98612 22.38372 22.46434 22.52673 22.56089 22.58512 22.59341 22.60909 22.62843 22.64981 22.65711 22.66657 22.67835 22.69103 22.69485 22.71364 22.73010 22.75501 22.76057 22.76707 22.77406 41.57160 41.59933 52.99026</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="288">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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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">18  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                        <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>
                     </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">3.1633 -0.6347 1.5976</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.6002</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-186.5141 -133.4042 -139.5251</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.7024 -9.2541 -2.4957</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-33.3663 19.7436 13.6227 -5.7024 -9.2541 -2.4957</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">241.5594 -1.2051 -1.4733 -26.3471 -16.2043 81.9778 -7.9769 3.0547 -5.1206 -9.7319</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10736.2375 -1694.0019 -853.2828 -48.2035 -269.1867 21.5551 -11.0730 -19.5178 -19.5119 -1680.0462 -1725.6017 -424.6235 -36.4160 -20.5248 -7.1401</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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                                 id="a1"
                                 x3="5.318172"
                                 y3="0.101503"
                                 z3="-1.88209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.728199"
                                 y3="1.111111"
                                 z3="0.657142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.238281"
                                 y3="0.210911"
                                 z3="-0.776302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.29572"
                                 y3="0.609365"
                                 z3="0.463239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.524873"
                                 y3="-0.688683"
                                 z3="0.059801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.061667"
                                 y3="-0.691428"
                                 z3="0.550098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.683349"
                                 y3="0.540344"
                                 z3="-0.055852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.744145"
                                 y3="0.263237"
                                 z3="-0.041389">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.584556"
                                 y3="1.813827"
                                 z3="-0.202328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.465484"
                                 y3="-1.843454"
                                 z3="0.490844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="0.085612"
                                 y3="1.869682"
                                 z3="0.199942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.694081"
                                 y3="-2.021121"
                                 z3="0.257542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.907102"
                                 y3="-1.260192"
                                 z3="0.312649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.162932"
                                 y3="0.646087"
                                 z3="0.455117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.374253"
                                 y3="0.820501"
                                 z3="2.000263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.121753"
                                 y3="-1.914568"
                                 z3="0.863529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.888811"
                                 y3="-0.698279"
                                 z3="0.380381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.936627"
                                 y3="0.513242"
                                 z3="-1.54472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.941192"
                                 y3="1.759182"
                                 z3="-0.296442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.75251"
                                 y3="-2.421975"
                                 z3="-1.235727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.45953"
                                 y3="1.722628"
                                 z3="-0.024875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.188542"
                                 y3="-0.80927"
                                 z3="-0.045484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.053671"
                                 y3="0.350635"
                                 z3="-0.342383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.481613"
                                 y3="-0.694785"
                                 z3="-1.052362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.065782"
                                 y3="-0.580004"
                                 z3="1.657381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.72606"
                                 y3="0.389677"
                                 z3="-1.157526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.637515"
                                 y3="1.725744"
                                 z3="-1.30738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.082573"
                                 y3="2.763711"
                                 z3="0.072436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.309157"
                                 y3="-2.753629"
                                 z3="-0.115088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.280616"
                                 y3="-2.122401"
                                 z3="1.545461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.008497"
                                 y3="2.141477"
                                 z3="1.270386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.393762"
                                 y3="2.688094"
                                 z3="-0.368855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.16444"
                                 y3="-2.830481"
                                 z3="0.800904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.48745"
                                 y3="-1.33402"
                                 z3="1.248904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.479221"
                                 y3="-1.79133"
                                 z3="-0.46841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.105995"
                                 y3="0.921234"
                                 z3="1.535833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.380685"
                                 y3="1.003968"
                                 z3="2.440746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.816597"
                                 y3="-0.04866"
                                 z3="2.516882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.018294"
                                 y3="1.68813"
                                 z3="2.216935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.018093"
                                 y3="-1.836627"
                                 z3="1.968388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.701359"
                                 y3="-2.834679"
                                 z3="0.661494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.880887"
                                 y3="1.585819"
                                 z3="-1.794028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.274077"
                                 y3="-0.090528"
                                 z3="-2.187791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.766223"
                                 y3="1.636223"
                                 z3="-1.384938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.545307"
                                 y3="2.751893"
                                 z3="-0.016948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.257287"
                                 y3="-2.533677"
                                 z3="-1.669305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.2697"
                                 y3="-3.392838"
                                 z3="-1.34845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.308111"
                                 y3="-1.684806"
                                 z3="-1.842847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.616097"
                                 y3="0.930086"
                                 z3="0.252414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-4.999477"
                                 y3="2.488647"
                                 z3="-0.608531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.656782"
                                 y3="1.933273"
                                 z3="1.04737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.6665"
                                 y3="-1.794298"
                                 z3="-0.12663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a49" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a21 a50" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 29 F 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">291.21120319999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H29FO2/c1-12-9-13-10-14(22)3-4-15(13)16-5-7-19(2)17(18(12)16)6-8-20(19,23)11-21/h10,12,15-18,23H,3-9,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,21,19,11,10,9,13,16,22,18,12,17,23,14,7,5,6,4,8,1,3,2/CRV:10.3,13.3,14.3,22.1/rA:52FOO1CCCCCCCCCCCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4;s4;s5;s7s9;s6;s8s10;s7;s4;s12;s14s16;s1s8;s14;s12;s19;s17;s3s21s22;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s15;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s2;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6118115 0.1294369 0.1202173</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= 276 277 277 277 277 MxSgAt= 52 MxSgA2= 52.</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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= 19306 NPrTT= 96711 LenC2= 17096 LenP2D= 54330.</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= 288 RedAO= T EigKep= 7.48D-04 NBF= 288</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</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= 275 277 277 277 277 MxSgAt= 52 MxSgA2= 52.</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">-1027.95861593413</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.14048278571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.181866851580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.36022374845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.219740962743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.46264330917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.897580439277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.13486559775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.672222288580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.44469510774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.309829509989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.45873521271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014040104965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.45950839214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000773179431</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.45969126914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000182876999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.45969489593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003626794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.45965067721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000044218726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.45965168436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001007152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.45965151311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000171250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.45965178276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000269653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.45965179514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.45965179580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.45965179607</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.45965179611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</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">-1028.45965180</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.024585436613e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.656735141067e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.474655508845e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=878306694.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      271518 IEndB=      271518 NGot=  2818572288 MDV=  1952334235</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1952334235 LenY=  1952250850</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41616 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.24455010e+00 -2.49714318e-01 6.28538093e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="52">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="52">9 8 8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.077943794 -0.026876919 -0.020258370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002621551 0.024436428 0.022717666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.054424884 -0.003900517 -0.026325251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002383815 0.010101393 0.000452017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006152451 -0.002250561 0.007461590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001294009 0.001556073 -0.006726953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002882527 -0.001651763 0.007831389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009564657 -0.009670083 -0.002112200</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001639429 0.001100082 -0.000674996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001085357 -0.010004908 0.000982984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001556067 -0.002590925 0.000545857</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003073429 0.001151261 -0.001202542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000303121 -0.009923744 -0.002103097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000312850 0.001702326 -0.011695423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005072844 -0.002193845 -0.003408826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000627393 0.001078928 -0.000257663</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023722227 -0.007889440 0.009295972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.066745361 0.022161614 0.010700165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005503790 0.001674776 0.005921119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001490965 -0.000348530 -0.000498783</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002248645 0.003055360 -0.006581443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014241893 0.017159199 -0.005466352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028879920 -0.009884084 0.018968177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000117241 0.003144421 -0.007926703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000376066 0.001148803 0.008929188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001980131 -0.002857888 -0.007803770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001607866 -0.001781405 -0.008657314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002950362 0.006218669 0.001847438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002435091 -0.006532625 -0.001770198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003216521 -0.001595888 0.005949434</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001081569 0.001283145 0.007955766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004326117 0.004237506 -0.003089217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004836342 -0.004198932 0.004331801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004414945 0.003881239 0.003818419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004745930 -0.001183907 -0.004717476</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002871520 0.001888374 0.009558092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007710409 -0.000354941 -0.000221956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004042971 -0.004408908 0.002072127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004387651 0.003044110 -0.001426558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002326020 0.001132281 0.008905353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005034264 -0.003221447 -0.002036433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004580505 0.008830124 0.001676245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008606362 -0.004675361 -0.003797471</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002355621 -0.001431550 -0.005995903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004348719 0.005010223 0.001256057</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006663918 -0.000722836 -0.003076954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003838639 -0.005313561 -0.000702465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003701562 0.004661194 -0.003896680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015473900 -0.002800016 -0.003726335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006458427 0.003603003 -0.000595898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001616622 0.001468238 0.007871609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003691873 -0.006464185 -0.002295234</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.077943794</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012043868</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.48252294556</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.48254636093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023415367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.48251579502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000030565907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.48250543892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000010356102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.48251792580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012486879</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.48251808771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000161912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.48251826414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000176430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.48251826836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.48251826865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.48251826881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.48251826878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000030</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">-1028.48251827</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.023195852756e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.607997690107e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.451129062758e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=878306694.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      271518 IEndB=      271518 NGot=  2818572288 MDV=  1952334235</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1952334235 LenY=  1952250850</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41616 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="288">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="288">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="288">-24.255773 -18.761411 -18.739132 -9.976425 -9.975137 -9.967343 -9.934179 -9.922088 -9.920065 -9.914139 -9.913899 -9.909208 -9.908579 -9.906706 -9.906246 -9.902776 -9.901886 -9.901472 -9.901164 -9.900216 -9.898197 -9.890811 -9.880426 -1.071219 -0.932918 -0.930979 -0.800666 -0.779839 -0.740143 -0.730343 -0.700954 -0.683502 -0.678894 -0.653983 -0.648963 -0.627210 -0.614708 -0.586808 -0.568542 -0.562526 -0.540485 -0.526235 -0.516273 -0.489011 -0.479946 -0.463997 -0.456456 -0.448993 -0.435969 -0.432908 -0.431370 -0.417703 -0.411466 -0.404980 -0.400575 -0.394370 -0.388564 -0.377655 -0.373390 -0.369098 -0.362093 -0.354420 -0.351539 -0.349304 -0.345265 -0.339278 -0.338610 -0.331419 -0.321029 -0.316444 -0.313012 -0.311585 -0.307494 -0.302217 -0.300307 -0.298164 -0.294640 -0.290814 -0.286863 -0.281730 -0.276954 -0.268379 -0.258833 -0.249502 -0.227478 -0.223305 -0.186336 -0.085332 0.004516 0.014958 0.049240 0.060095 0.067182 0.068865 0.073504 0.079954 0.088943 0.094228 0.098258 0.103853 0.108470 0.115464 0.117434 0.118672 0.120388 0.122270 0.125482 0.128083 0.134455 0.139268 0.143424 0.145202 0.147051 0.151526 0.156631 0.160140 0.163046 0.166560 0.169052 0.176923 0.177601 0.180489 0.185622 0.192614 0.194929 0.201234 0.206557 0.208704 0.209967 0.217819 0.222775 0.228016 0.230005 0.236056 0.236919 0.243308 0.251630 0.253441 0.255833 0.267215 0.271551 0.280371 0.286637 0.290925 0.296209 0.297930 0.309568 0.318146 0.326339 0.330007 0.334142 0.338247 0.344244 0.346107 0.355598 0.357998 0.360606 0.364564 0.368568 0.374712 0.382721 0.384911 0.402005 0.404719 0.411813 0.421765 0.424373 0.432548 0.442623 0.447810 0.451913 0.457005 0.460930 0.468656 0.478738 0.485275 0.490805 0.507782 0.511102 0.516634 0.522063 0.530682 0.536968 0.539614 0.549168 0.558678 0.565796 0.573341 0.579903 0.584405 0.594695 0.611907 0.618627 0.632866 0.649055 0.659751 0.671624 0.701698 0.718734 0.736717 0.765038 0.779293 0.788189 0.811847 0.815666 0.829836 0.843874 0.856268 0.872068 0.881646 0.885669 0.898706 0.914959 0.918327 0.927523 0.942065 0.947528 0.959693 0.964952 0.974210 0.983367 0.990927 0.998957 1.011613 1.017624 1.025773 1.046843 1.049215 1.054108 1.066328 1.081433 1.087764 1.097852 1.116418 1.121377 1.127626 1.139107 1.150082 1.156620 1.169380 1.173426 1.183778 1.196922 1.214049 1.225616 1.239011 1.242383 1.263342 1.271999 1.289110 1.318594 1.329434 1.341065 1.353966 1.395728 1.407170 1.426408 1.482349 1.499547 1.528973 1.645794 1.659543 1.718202 1.806394 1.923896 22.373577 22.455428 22.517388 22.554665 22.578201 22.589066 22.602941 22.622362 22.640555 22.647061 22.656363 22.670675 22.680556 22.682632 22.700015 22.716045 22.738429 22.748165 22.756962 22.762852 41.566909 41.583017 52.963175</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="288">37.169455 29.117236 29.117303 15.957735 15.956629 15.959243 15.955209 15.956948 15.957880 15.958356 15.957823 15.955635 15.956838 15.956156 15.957296 15.952708 15.957054 15.956552 15.955454 15.957324 15.956569 15.956480 15.955475 3.658448 2.513538 2.621853 1.312932 1.404684 1.406086 1.390708 1.439020 1.535805 1.602142 1.529297 1.473094 1.412661 1.473344 1.552624 1.402034 1.347358 1.459889 1.363576 1.512630 1.219565 1.430814 1.154376 1.410199 1.213628 1.069868 1.688986 1.551778 1.145274 1.163819 1.094533 1.374408 1.362459 1.124898 1.283129 1.198479 1.263534 1.193270 1.497110 1.341098 1.374123 1.380144 1.225117 1.412027 1.426711 1.650677 1.380445 1.283862 1.454091 2.077897 1.563499 2.064769 1.467911 1.359217 1.724703 1.446197 1.499142 1.395563 1.484143 1.667437 1.492275 1.456600 2.252593 2.328478 1.802470 2.331621 1.626297 1.452891 1.192013 1.155101 1.117196 1.150961 1.221977 1.131114 1.206917 1.173069 1.344832 1.167308 1.334244 1.202238 1.166493 1.169725 1.179512 1.240102 1.224962 1.329863 1.276132 1.384495 1.181970 1.294358 1.398599 1.251446 1.306598 1.403150 1.348043 1.259640 1.354379 1.515513 1.360251 1.186487 1.366701 1.400958 1.455143 1.558552 1.375833 1.346072 1.439666 1.542784 1.489741 1.501615 1.490324 1.660884 1.490293 1.551632 1.698090 1.597856 1.610661 1.512203 1.543124 1.579429 1.461170 1.807592 1.481850 1.573694 1.553693 1.799348 1.864638 1.983096 1.638641 1.887143 1.815387 2.169270 1.788492 1.936442 1.788911 1.726038 1.861635 2.396747 2.158788 2.216065 2.231858 2.368217 2.173899 2.176601 1.978547 2.261979 2.298200 2.017643 2.257579 2.118471 2.007527 1.887941 2.079492 2.153174 2.120501 2.437290 2.051295 2.055958 2.195783 2.112965 2.351151 2.164586 2.436058 1.954534 2.351021 2.069074 2.067292 1.872028 2.124914 2.203531 2.027000 2.031134 2.068015 2.362071 2.223373 2.158258 2.277502 2.305509 2.241328 2.684308 2.397861 2.352966 2.526715 2.583905 2.735264 2.493289 2.874395 2.719038 2.682535 2.998240 2.982000 2.901198 3.024369 2.942869 2.853541 2.984123 2.831287 3.014687 2.897137 3.014286 2.989057 2.989426 2.978860 2.942482 2.889698 3.120701 2.835639 3.019129 2.885010 2.790928 2.786241 2.825009 2.815504 2.727753 2.670189 2.789947 2.873134 2.705518 2.779446 2.867607 2.849220 2.807740 2.906735 2.842304 2.784134 2.810713 2.868569 2.809400 2.901226 2.876186 2.803327 2.912455 2.815454 3.035971 3.050873 3.159938 3.223417 3.343615 3.822104 4.697740 5.296239 6.059031 57.418261 57.416151 57.409499 57.405289 57.408933 57.414159 57.414455 57.393461 57.400228 57.400061 57.395887 57.391217 57.392532 57.395233 57.375292 57.393626 57.394050 57.392904 57.399603 57.397931 105.843138 105.842784 135.440465</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.023195852756D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6176.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-27T02:28:43.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="288">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="288">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S|52  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="288">1.13088 0.86144 1.01597 0.91472 1.16003 1.39942 1.39869 0.34572 0.47507 0.48718 1.13224 0.85948 0.93760 0.91503 0.98125 1.22961 1.26622 0.19778 0.45101 0.47326 1.13247 0.85921 0.97357 0.84722 1.06707 1.35311 0.97417 0.23501 0.44371 0.32208 1.17434 0.81379 0.71623 0.56207 0.84909 0.87498 0.86033 -0.10965 -0.05704 -0.09719 1.17427 0.81387 0.71598 0.61507 0.87802 0.86090 0.90381 0.04898 0.03190 0.13528 1.17429 0.81389 0.71639 0.63466 0.86819 0.86201 0.90264 0.03390 0.02484 0.14381 1.17432 0.81395 0.72011 0.58346 0.84906 0.86592 0.90109 0.02023 0.04917 0.11842 1.17443 0.81375 0.74111 0.51386 0.82905 0.84767 0.85025 0.03627 0.03401 -0.01588 1.17424 0.81407 0.71901 0.67310 0.87033 0.90420 0.90635 0.13012 0.17283 0.20830 1.17423 0.81413 0.72038 0.63442 0.85627 0.90667 0.92372 0.08662 0.18804 0.28405 1.17424 0.81411 0.71955 0.65530 0.86913 0.88680 0.92151 0.08172 0.17512 0.24627 1.17429 0.81403 0.71856 0.61019 0.86784 0.89151 0.87016 0.01087 0.11843 0.00378 1.17424 0.81410 0.71885 0.64166 0.88954 0.86292 0.93141 0.16547 0.09930 0.23602 1.17427 0.81390 0.71900 0.63642 0.87438 0.86490 0.90334 0.09395 0.00679 0.16448 1.17419 0.81422 0.72189 0.72662 0.93238 0.93371 0.86251 0.22516 0.28479 0.15765 1.17421 0.81405 0.72037 0.70700 0.89294 0.89584 0.91132 0.16111 0.17831 0.24525 1.17447 0.81379 0.76099 0.37481 0.92341 0.89875 0.73023 -0.13733 -0.22117 0.12189 1.17434 0.81401 0.75967 0.59981 0.69962 0.96724 0.93761 0.07746 0.20539 0.11909 1.17423 0.81419 0.72171 0.62671 0.86798 0.90538 0.91146 0.04863 0.21055 0.19769 1.17420 0.81427 0.72352 0.69993 0.92687 0.92279 0.88093 0.23843 0.24407 0.15045 1.17419 0.81411 0.72480 0.63964 0.88974 0.89409 0.93077 0.10050 0.15004 0.23665 1.17434 0.81388 0.74480 0.63447 0.91912 0.92350 0.80260 0.14594 0.22810 0.23240 1.17458 0.81385 0.79409 0.33545 0.84147 0.93702 0.71100 0.05823 0.03439 0.13466 0.52441 0.24068 0.52343 0.23407 0.52170 0.23692 0.52219 0.27278 0.51816 0.24690 0.52149 0.25633 0.52047 0.24161 0.52097 0.25306 0.52134 0.25070 0.52392 0.24547 0.51543 0.24708 0.51848 0.24595 0.51726 0.23577 0.51896 0.26271 0.51717 0.24751 0.51170 0.23584 0.51520 0.25734 0.51773 0.24163 0.52103 0.25232 0.52407 0.27992 0.51753 0.26099 0.52047 0.24878 0.51803 0.25448 0.51454 0.26647 0.51663 0.24987 0.49258 0.15353 0.51311 0.24273 0.51320 0.24940 0.51642 0.21198</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="52">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="52">F O O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="52">-0.189126 -0.443484 -0.207612 0.413062 -0.178091 -0.174608 -0.095731 0.175482 -0.572552 -0.588543 -0.543750 -0.079655 -0.533518 -0.251427 -0.833102 -0.700397 0.560164 -0.354245 -0.478534 -0.775441 -0.554533 -0.619142 0.165246 0.234909 0.242494 0.241381 0.205033 0.234936 0.222181 0.237918 0.225968 0.227960 0.230609 0.237493 0.235572 0.246967 0.218329 0.235313 0.252460 0.227460 0.240641 0.226648 0.196011 0.221477 0.230753 0.227494 0.218992 0.233499 0.353885 0.244158 0.237394 0.271602</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
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                  <atom elementType="H"
                        id="a41"
                        x3="-2.70135901"
                        y3="-2.83467929"
                        z3="0.66149414"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.88088666"
                        y3="1.58581918"
                        z3="-1.79402843"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.27407651"
                        y3="-0.09052831"
                        z3="-2.1877914"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.76622314"
                        y3="1.63622294"
                        z3="-1.38493771"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.54530721"
                        y3="2.75189341"
                        z3="-0.01694804"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.25728657"
                        y3="-2.53367749"
                        z3="-1.66930453"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.26970047"
                        y3="-3.39283755"
                        z3="-1.3484499"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.30811117"
                        y3="-1.68480584"
                        z3="-1.84284729"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.61609666"
                        y3="0.93008558"
                        z3="0.25241439"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.9994768"
                        y3="2.48864682"
                        z3="-0.60853077"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.65678245"
                        y3="1.93327318"
                        z3="1.04737007"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.66649993"
                        y3="-1.79429762"
                        z3="-0.12663005"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a49" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">291.21120319999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H29FO2/c1-12-9-13-10-14(22)3-4-15(13)16-5-7-19(2)17(18(12)16)6-8-20(19,23)11-21/h10,12,15-18,23H,3-9,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,21,19,11,10,9,13,16,22,18,12,17,23,14,7,5,6,4,8,1,3,2/CRV:10.3,13.3,14.3,22.1/rA:52FOO1CCCCCCCCCCCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4;s4;s5;s7s9;s6;s8s10;s7;s4;s12;s14s16;s1s8;s14;s12;s19;s17;s3s21s22;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s15;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s2;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2105</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000124254</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-Aug-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">150</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H29FO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="5.31817"
                        y3="0.1015"
                        z3="-1.88209"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.7282"
                        y3="1.11111"
                        z3="0.65714"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-6.23828"
                        y3="0.21091"
                        z3="-0.7763"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.29572"
                        y3="0.60937"
                        z3="0.46324"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.52487"
                        y3="-0.68868"
                        z3="0.0598"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.06167"
                        y3="-0.69143"
                        z3="0.5501"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.68335"
                        y3="0.54034"
                        z3="-0.05585"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.74415"
                        y3="0.26324"
                        z3="-0.04139"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.58456"
                        y3="1.81383"
                        z3="-0.20233"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.46548"
                        y3="-1.84345"
                        z3="0.49084"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.08561"
                        y3="1.86968"
                        z3="0.19994"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.69408"
                        y3="-2.02112"
                        z3="0.25754"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.9071"
                        y3="-1.26019"
                        z3="0.31265"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.16293"
                        y3="0.64609"
                        z3="0.45512"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.37425"
                        y3="0.8205"
                        z3="2.00026"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.12175"
                        y3="-1.91457"
                        z3="0.86353"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.88881"
                        y3="-0.69828"
                        z3="0.38038"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.93663"
                        y3="0.51324"
                        z3="-1.54472"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.94119"
                        y3="1.75918"
                        z3="-0.29644"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-0.75251"
                        y3="-2.42198"
                        z3="-1.23573"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.45953"
                        y3="1.72263"
                        z3="-0.02488"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.18854"
                        y3="-0.80927"
                        z3="-0.04548"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.05367"
                        y3="0.35064"
                        z3="-0.34238"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.48161"
                        y3="-0.69479"
                        z3="-1.05236"/>
                  <atom elementType="H"
                        id="a25"
                        x3="0.06578"
                        y3="-0.5800"
                        z3="1.65738"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.72606"
                        y3="0.38968"
                        z3="-1.15753"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.63752"
                        y3="1.72574"
                        z3="-1.30738"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.08257"
                        y3="2.76371"
                        z3="0.07244"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.30916"
                        y3="-2.75363"
                        z3="-0.11509"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.28062"
                        y3="-2.1224"
                        z3="1.54546"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.0085"
                        y3="2.14148"
                        z3="1.27039"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.39376"
                        y3="2.68809"
                        z3="-0.36886"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.16444"
                        y3="-2.83048"
                        z3="0.8009"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.48745"
                        y3="-1.33402"
                        z3="1.2489"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.47922"
                        y3="-1.79133"
                        z3="-0.46841"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.1060"
                        y3="0.92123"
                        z3="1.53583"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.38069"
                        y3="1.00397"
                        z3="2.44075"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.8166"
                        y3="-0.04866"
                        z3="2.51688"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.01829"
                        y3="1.68813"
                        z3="2.21693"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.01809"
                        y3="-1.83663"
                        z3="1.96839"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.70136"
                        y3="-2.83468"
                        z3="0.66149"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.88089"
                        y3="1.58582"
                        z3="-1.79403"/>
                  <atom elementType="H"
                        id="a43"
                        x3="3.27408"
                        y3="-0.09053"
                        z3="-2.18779"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-2.76622"
                        y3="1.63622"
                        z3="-1.38494"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-2.54531"
                        y3="2.75189"
                        z3="-0.01695"/>
                  <atom elementType="H"
                        id="a46"
                        x3="0.25729"
                        y3="-2.53368"
                        z3="-1.66931"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-1.2697"
                        y3="-3.39284"
                        z3="-1.34845"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-1.30811"
                        y3="-1.68481"
                        z3="-1.84285"/>
                  <atom elementType="H"
                        id="a49"
                        x3="5.6161"
                        y3="0.93009"
                        z3="0.25241"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-4.99948"
                        y3="2.48865"
                        z3="-0.60853"/>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.65678"
                        y3="1.93327"
                        z3="1.04737"/>
                  <atom elementType="H"
                        id="a52"
                        x3="-4.6665"
                        y3="-1.7943"
                        z3="-0.12663"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a18" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a49" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a34" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a41" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a44" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
                  <bond atomRefs2="a20 a48" order="S"/>
                  <bond atomRefs2="a20 a46" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a51" order="S"/>
                  <bond atomRefs2="a21 a50" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a52" order="S"/>
               </bondArray>
               <formula concise="C 20 H 29 F 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">291.21120319999983</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/C20H29FO2/c1-12-9-13-10-14(22)3-4-15(13)16-5-7-19(2)17(18(12)16)6-8-20(19,23)11-21/h10,12,15-18,23H,3-9,11H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,21,19,11,10,9,13,16,22,18,12,17,23,14,7,5,6,4,8,1,3,2/CRV:10.3,13.3,14.3,22.1/rA:52FOO1CCCCCCCCCCCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4;s4;s5;s7s9;s6;s8s10;s7;s4;s12;s14s16;s1s8;s14;s12;s19;s17;s3s21s22;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s15;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s2;s21;s21;s22;/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-11477.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=000124254-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000124254</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="52">19 16 16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">18.9984033 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 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="52">1 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="52">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000270 0.000051 0.009760 0.002062</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">-8.913388e-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">2105.1902424654</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">668</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">288</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">87</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">87</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">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">52</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">C20H29FO2</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="F"
                                 id="a1"
                                 x3="5.210273"
                                 y3="-0.074275"
                                 z3="1.848065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.602501"
                                 y3="-1.126387"
                                 z3="-0.669622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-6.352957"
                                 y3="-0.175938"
                                 z3="0.814761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.172377"
                                 y3="-0.615693"
                                 z3="-0.469642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.406905"
                                 y3="0.690947"
                                 z3="-0.084103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.05927"
                                 y3="0.688596"
                                 z3="-0.565452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.803292"
                                 y3="-0.530745"
                                 z3="0.066311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.624635"
                                 y3="-0.264239"
                                 z3="0.020071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.462633"
                                 y3="-1.806773"
                                 z3="0.221048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.347419"
                                 y3="1.835877"
                                 z3="-0.540844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.03887"
                                 y3="-1.866106"
                                 z3="-0.171053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.810254"
                                 y3="2.024918"
                                 z3="-0.291418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.788803"
                                 y3="1.252438"
                                 z3="-0.361339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.286212"
                                 y3="-0.641888"
                                 z3="-0.433723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.241016"
                                 y3="-0.853632"
                                 z3="-2.00322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.241848"
                                 y3="1.911197"
                                 z3="-0.886756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.00863"
                                 y3="0.705258"
                                 z3="-0.377909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.825774"
                                 y3="-0.488585"
                                 z3="1.526314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.06232"
                                 y3="-1.739969"
                                 z3="0.341767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.858636"
                                 y3="2.451741"
                                 z3="1.194998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.58221"
                                 y3="-1.704595"
                                 z3="0.078861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.305475"
                                 y3="0.826642"
                                 z3="0.053876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.171343"
                                 y3="-0.325923"
                                 z3="0.376124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.370478"
                                 y3="0.716435"
                                 z3="1.028029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.062192"
                                 y3="0.557978"
                                 z3="-1.670639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.838913"
                                 y3="-0.360898"
                                 z3="1.165444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.522562"
                                 y3="-1.699664"
                                 z3="1.324062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.956844"
                                 y3="-2.762436"
                                 z3="-0.040218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.196832"
                                 y3="2.756784"
                                 z3="0.050142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.156708"
                                 y3="2.096924"
                                 z3="-1.598997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.140144"
                                 y3="-2.156202"
                                 z3="-1.236026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.516565"
                                 y3="-2.673413"
                                 z3="0.414771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.282157"
                                 y3="2.823499"
                                 z3="-0.85196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.363562"
                                 y3="1.308669"
                                 z3="-1.302252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.366878"
                                 y3="1.795707"
                                 z3="0.406885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.236513"
                                 y3="-0.935866"
                                 z3="-1.509828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.244361"
                                 y3="-1.042396"
                                 z3="-2.434392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.682114"
                                 y3="0.005407"
                                 z3="-2.53753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.881787"
                                 y3="-1.726385"
                                 z3="-2.208721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.145137"
                                 y3="1.813867"
                                 z3="-1.990707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.818158"
                                 y3="2.83602"
                                 z3="-0.697193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.769181"
                                 y3="-1.556545"
                                 z3="1.794533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="3.168523"
                                 y3="0.127787"
                                 z3="2.162834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-2.880408"
                                 y3="-1.59856"
                                 z3="1.426879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-2.670363"
                                 y3="-2.738296"
                                 z3="0.077137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="0.154046"
                                 y3="2.568594"
                                 z3="1.620413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.372966"
                                 y3="3.425614"
                                 z3="1.294004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-1.41214"
                                 y3="1.726506"
                                 z3="1.818193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="5.493264"
                                 y3="-0.940438"
                                 z3="-0.273513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.120269"
                                 y3="-2.459118"
                                 z3="0.679002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.7865"
                                 y3="-1.933342"
                                 z3="-0.988345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-4.780737"
                                 y3="1.814039"
                                 z3="0.120825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a18" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a49" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a34" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a41" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a44" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                           <bond atomRefs2="a20 a48" order="S"/>
                           <bond atomRefs2="a20 a46" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a51" order="S"/>
                           <bond atomRefs2="a21 a50" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a52" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 29 F 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">291.21120319999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H29FO2/c1-12-9-13-10-14(22)3-4-15(13)16-5-7-19(2)17(18(12)16)6-8-20(19,23)11-21/h10,12,15-18,23H,3-9,11H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:20,15,21,19,11,10,9,13,16,22,18,12,17,23,14,7,5,6,4,8,1,3,2/CRV:10.3,13.3,14.3,22.1/rA:52FOO1CCCCCCCCCCCCCC3CCCCC3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s2s4;s4;s5;s7s9;s6;s8s10;s7;s4;s12;s14s16;s1s8;s14;s12;s19;s17;s3s21s22;s5;s6;s7;s9;s9;s10;s10;s11;s11;s12;s13;s13;s14;s15;s15;s15;s16;s16;s18;s18;s19;s19;s20;s20;s20;s2;s21;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6118114 0.1294369 0.1202173</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= 19306 NPrTT= 96711 LenC2= 17096 LenP2D= 54330.</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= 288 RedAO= T EigKep= 7.48D-04 NBF= 288</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288</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= 273 277 277 277 277 MxSgAt= 52 MxSgA2= 52.</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">-1028.00768348136</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.17639969441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.168716213042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.33846767441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.162067980003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1025.06138989978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.277077774624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.12927199382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-3.067882094035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.47000129978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.340729305962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.48131347309</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011312173306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.48246502811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001151555018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.48249132379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026295687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.48249493930</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003615512</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.48251842744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023488132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.48251931235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000884918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.48251925021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000062148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.48251938501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000134807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.48251938755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.48251938786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.48251938797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1028.48251938794</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000031</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">-1028.48251939</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.023195859771e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.607997670400e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.451129048776e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=878307178.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      272002 IEndB=      272002 NGot=  2818572288 MDV=  1952333751</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1952333751 LenY=  1952250366</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  41616 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    52.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     53 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=11</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= 2818571476 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=878050277.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 3.93D+02 1.43D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 156 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 1.80D+02 3.64D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 3.51D-01 5.78D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">156 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 1.49D-04 8.03D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 1.27D-08 6.99D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 9.83D-13 9.69D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 1.24D-15 1.88D-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 705 with 159 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 214.14 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">281.951 5.210 195.704 -12.858 -0.671 164.776</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">449.182 7.781 323.599 -45.137 0.877 314.667</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">PT5722S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-27T02:40:50.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="87">-24.25577 -18.76141 -18.73913 -9.97643 -9.97514 -9.96734 -9.93418 -9.92209 -9.92006 -9.91414 -9.91390 -9.90921 -9.90858 -9.90670 -9.90625 -9.90277 -9.90188 -9.90147 -9.90116 -9.90021 -9.89819 -9.89081 -9.88042 -1.07122 -0.93292 -0.93098 -0.80067 -0.77984 -0.74014 -0.73034 -0.70095 -0.68350 -0.67889 -0.65398 -0.64896 -0.62721 -0.61471 -0.58681 -0.56854 -0.56253 -0.54048 -0.52623 -0.51627 -0.48901 -0.47995 -0.46400 -0.45646 -0.44899 -0.43597 -0.43291 -0.43137 -0.41770 -0.41146 -0.40498 -0.40057 -0.39437 -0.38856 -0.37766 -0.37339 -0.36910 -0.36209 -0.35442 -0.35154 -0.34930 -0.34527 -0.33928 -0.33861 -0.33142 -0.32103 -0.31644 -0.31301 -0.31158 -0.30749 -0.30222 -0.30031 -0.29816 -0.29464 -0.29081 -0.28686 -0.28173 -0.27695 -0.26838 -0.25883 -0.24950 -0.22748 -0.22331 -0.18634</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="201">-0.08533 0.00451 0.01496 0.04924 0.06010 0.06718 0.06886 0.07350 0.07995 0.08894 0.09423 0.09826 0.10385 0.10847 0.11546 0.11743 0.11867 0.12039 0.12227 0.12548 0.12808 0.13445 0.13927 0.14343 0.14520 0.14705 0.15153 0.15663 0.16014 0.16305 0.16656 0.16905 0.17692 0.17760 0.18049 0.18562 0.19261 0.19493 0.20123 0.20656 0.20870 0.20997 0.21782 0.22278 0.22802 0.23000 0.23606 0.23692 0.24331 0.25163 0.25344 0.25583 0.26721 0.27155 0.28037 0.28664 0.29093 0.29621 0.29793 0.30957 0.31815 0.32634 0.33001 0.33414 0.33825 0.34424 0.34611 0.35560 0.35800 0.36061 0.36456 0.36857 0.37471 0.38272 0.38491 0.40200 0.40472 0.41182 0.42176 0.42437 0.43255 0.44262 0.44781 0.45191 0.45701 0.46092 0.46866 0.47873 0.48527 0.49080 0.50778 0.51110 0.51663 0.52206 0.53068 0.53696 0.53961 0.54917 0.55868 0.56579 0.57334 0.57991 0.58440 0.59470 0.61191 0.61863 0.63286 0.64906 0.65975 0.67163 0.70170 0.71874 0.73671 0.76504 0.77929 0.78819 0.81184 0.81567 0.82984 0.84387 0.85627 0.87207 0.88165 0.88567 0.89871 0.91496 0.91832 0.92752 0.94206 0.94753 0.95969 0.96495 0.97421 0.98337 0.99093 0.99896 1.01161 1.01762 1.02577 1.04685 1.04922 1.05411 1.06633 1.08143 1.08776 1.09785 1.11642 1.12138 1.12763 1.13911 1.15008 1.15662 1.16938 1.17343 1.18378 1.19693 1.21405 1.22562 1.23901 1.24238 1.26334 1.27200 1.28911 1.31859 1.32944 1.34107 1.35397 1.39573 1.40717 1.42641 1.48235 1.49955 1.52897 1.64580 1.65954 1.71820 1.80639 1.92390 22.37358 22.45543 22.51739 22.55467 22.57820 22.58907 22.60294 22.62236 22.64056 22.64706 22.65636 22.67068 22.68056 22.68263 22.70002 22.71605 22.73843 22.74816 22.75696 22.76285 41.56691 41.58301 52.96318</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="52">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="52">F O O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="52">-0.243527 -0.464371 -0.234868 0.379492 -0.163124 -0.166352 -0.092106 0.191461 -0.547012 -0.561929 -0.527009 -0.069961 -0.499925 -0.229643 -0.811546 -0.682084 0.538414 -0.356535 -0.466006 -0.764778 -0.541201 -0.580706 0.178001 0.213071 0.235460 0.230796 0.197545 0.229764 0.217095 0.227693 0.214518 0.223983 0.223196 0.238292 0.232192 0.229808 0.210118 0.228611 0.261766 0.223536 0.237690 0.238939 0.211297 0.212951 0.223703 0.224870 0.217761 0.229256 0.354028 0.243774 0.225557 0.258046</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">F O O C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.243527 -0.110343 -0.234868 0.379492 0.049948 0.069108 0.138691 0.191461 -0.119704 -0.117141 -0.088508 0.153234 -0.029441 0.000165 -0.111052 -0.220858 0.538414 0.093700 -0.029352 -0.092892 -0.071870 -0.322660 0.178001</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">1.26576006e+00 1.59987744e-01 -5.36661656e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.81950933e+02 5.20957030e+00 1.95703685e+02 -1.28576288e+01 -6.70813789e-01 1.64775529e+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">-9.7375 -0.0001 0.0006 0.0010 0.6959 10.4386 31.0380 48.9048 66.3754</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="150">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="150">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="150">30.9872 48.8275 66.2316 84.6834 102.3385 115.2382 125.7818 158.9437 165.3111 181.4062 192.5323 207.5600 213.0189 216.1506 239.7894 257.3377 280.0992 309.4517 316.1642 326.4851 344.8547 349.2275 378.1115 383.4282 404.4095 415.3172 430.7114 432.8870 456.6049 470.0873 471.4988 509.9545 521.0073 532.0509 561.5103 605.2264 612.0795 633.0391 639.6116 704.3583 728.9694 758.5067 796.8530 800.9644 817.6732 839.7233 850.1515 859.4338 882.2134 889.5143 910.7029 914.5208 918.1450 923.5680 952.1826 960.2522 972.2043 984.2019 993.1885 1000.0268 1007.7242 1018.2926 1032.1352 1054.4760 1055.9800 1065.7298 1080.1515 1086.2414 1101.2698 1110.2975 1114.7761 1122.1933 1140.0774 1146.2253 1159.5209 1167.5496 1180.6347 1192.2480 1200.0539 1211.2204 1218.9743 1226.7423 1230.3148 1243.1528 1247.3063 1255.0059 1257.5686 1268.1753 1284.0686 1285.5504 1290.9649 1298.4316 1305.8421 1319.6349 1322.0652 1327.4529 1331.7334 1333.6132 1342.4630 1345.6230 1348.3252 1353.2490 1362.0600 1365.8945 1373.9095 1395.2404 1399.2630 1441.5407 1447.8116 1450.6763 1460.3689 1467.6323 1468.9765 1473.9931 1478.7605 1480.6447 1485.2260 1491.9671 1493.2454 1587.7090 1627.5588 2898.0457 2929.5379 2937.6888 2942.0069 2954.6246 2962.9384 2970.4627 2977.9935 2979.3954 2980.7251 2983.2243 2994.7873 3003.7104 3020.1634 3025.9346 3030.1445 3032.5026 3039.2461 3048.7171 3050.5432 3065.4008 3069.3078 3079.8408 3080.8485 3091.5930 3104.9646 3108.6265 3121.6687 3542.3378</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="150">6.7677 3.6104 5.6478 3.6106 3.1974 2.6844 4.0459 2.8174 2.9823 2.6246 1.7793 1.3427 3.2198 1.9919 2.9760 2.3069 3.5622 2.4620 3.5772 2.5124 2.6699 3.5295 2.5293 3.0797 2.5740 3.0462 1.3908 3.1075 2.6535 3.0817 4.1942 3.5150 2.3938 2.9394 3.7109 2.7576 3.6911 3.2066 3.2139 2.8492 2.9335 2.3701 1.9606 2.7776 2.1623 2.0279 2.0623 2.4101 2.0560 2.0731 1.8885 1.8981 3.5052 1.8211 1.9353 1.9142 2.1792 2.4625 2.0939 2.2792 1.7564 2.4028 2.1959 1.7743 2.0562 1.9867 1.9638 1.9372 2.3687 2.0096 1.6613 2.2708 2.1123 1.9283 1.7925 1.6490 1.6839 1.7086 1.5121 1.4613 1.3963 1.6372 1.4062 1.4528 1.5058 1.4927 1.6189 1.6358 1.4100 1.3553 1.5341 1.4678 1.4047 1.4694 1.3875 1.4025 1.3129 1.4682 1.5105 1.6305 1.6229 1.4768 1.4816 1.5511 1.3972 1.2081 1.2016 1.0824 1.0969 1.0896 1.0729 1.0875 1.0779 1.0710 1.0560 1.0758 1.0498 1.0695 1.0714 9.9376 7.7038 1.0794 1.0778 1.0818 1.0661 1.0828 1.0629 1.0676 1.0615 1.0629 1.0581 1.0603 1.0607 1.0373 1.0623 1.0698 1.0826 1.0941 1.1006 1.1020 1.0974 1.0953 1.0985 1.0997 1.1034 1.0985 1.0991 1.1109 1.0914 1.0653</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="150">0.0038 0.0051 0.0146 0.0153 0.0197 0.0210 0.0377 0.0419 0.0480 0.0509 0.0389 0.0341 0.0861 0.0548 0.1008 0.0900 0.1647 0.1389 0.2107 0.1578 0.1871 0.2536 0.2131 0.2668 0.2480 0.3096 0.1520 0.3431 0.3259 0.4012 0.5494 0.5386 0.3829 0.4902 0.6894 0.5951 0.8147 0.7571 0.7747 0.8328 0.9185 0.8034 0.7335 1.0499 0.8518 0.8425 0.8782 1.0488 0.9428 0.9664 0.9228 0.9353 1.7409 0.9152 1.0338 1.0399 1.2135 1.4054 1.2170 1.3429 1.0509 1.4680 1.3783 1.1624 1.3509 1.3295 1.3500 1.3467 1.6925 1.4596 1.2164 1.6849 1.6176 1.4927 1.4199 1.3244 1.3829 1.4310 1.2830 1.2631 1.2224 1.4516 1.2541 1.3228 1.3802 1.3852 1.5084 1.5500 1.3697 1.3197 1.5063 1.4580 1.4113 1.5077 1.4288 1.4561 1.3719 1.5385 1.6039 1.7395 1.7384 1.5934 1.6195 1.7050 1.5540 1.3856 1.3861 1.3252 1.3547 1.3510 1.3482 1.3801 1.3705 1.3710 1.3606 1.3896 1.3644 1.4027 1.4076 14.7595 12.0235 5.3414 5.4499 5.5006 5.4366 5.5692 5.4978 5.5499 5.5464 5.5591 5.5390 5.5597 5.6048 5.5141 5.7091 5.7715 5.8566 5.9282 5.9897 6.0346 6.0169 6.0641 6.0970 6.1456 6.1707 6.1862 6.2430 6.3249 6.2663 7.8763</array>
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               </property>
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                             units="nonsi:hartree">-1028.010369</scalar>
                     <scalar dataType="xsd:string"
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                             units="nonsi:hartree">-1028.080980</scalar>
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               </property>
               <property>
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                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.179</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.611</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.927</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.010</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.621</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.893</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.562</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.624</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.885</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.488</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.630</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.865</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.314</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.850</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.203</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.804</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.750</scalar>
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                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.403</scalar>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.5180</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.7863 8.0117 -2.9800</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-38.8179 22.9192 15.8987 3.7863 8.0117 -2.9800</array>
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               </property>
               <property dictRef="cc:virtualorbs">
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</module>
