<?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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000021093</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.7316"
                        y3="1.2873"
                        z3="-0.6354"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.5562"
                        y3="0.9041"
                        z3="-1.3202"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.0280"
                        y3="-0.9398"
                        z3="0.4613"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.6214"
                        y3="0.0131"
                        z3="-0.6016"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.4883"
                        y3="-1.0093"
                        z3="0.5526"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.1991"
                        y3="0.3746"
                        z3="0.4470"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.8758"
                        y3="1.3648"
                        z3="-0.6339"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.0738"
                        y3="0.1578"
                        z3="-0.0905"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.6541"
                        y3="-0.4523"
                        z3="1.7877"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.3581"
                        y3="1.2100"
                        z3="-0.7182"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.9572"
                        y3="0.2559"
                        z3="1.4260"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.1128"
                        y3="-1.9821"
                        z3="-0.4702"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.7179"
                        y3="0.2696"
                        z3="0.3559"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.6558"
                        y3="-0.5953"
                        z3="-2.0134"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.6104"
                        y3="-2.1671"
                        z3="-0.2320"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.3513"
                        y3="-0.8833"
                        z3="0.0503"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.4810"
                        y3="1.5368"
                        z3="0.6767"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.8596"
                        y3="-0.9963"
                        z3="-0.0223"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.9610"
                        y3="1.3064"
                        z3="0.9884"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.5947"
                        y3="0.3451"
                        z3="-0.0082"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.4149"
                        y3="-1.9547"
                        z3="0.2884"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.2463"
                        y3="-1.4241"
                        z3="1.5434"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.0293"
                        y3="0.9111"
                        z3="1.3783"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.2210"
                        y3="1.9676"
                        z3="-1.4835"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.1058"
                        y3="1.9535"
                        z3="0.2631"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.6658"
                        y3="-0.7325"
                        z3="-0.3402"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.8369"
                        y3="-1.2982"
                        z3="2.4597"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.0005"
                        y3="0.2434"
                        z3="2.3246"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.0833"
                        y3="2.2142"
                        z3="-0.7047"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.0749"
                        y3="0.7695"
                        z3="-1.6813"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.9397"
                        y3="1.2987"
                        z3="1.7637"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.8172"
                        y3="-0.2151"
                        z3="1.9144"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.3814"
                        y3="-2.9591"
                        z3="-0.4092"/>
                  <atom elementType="H"
                        id="a34"
                        x3="0.0318"
                        y3="-1.6201"
                        z3="-1.4913"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.2446"
                        y3="0.0260"
                        z3="-2.6974"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.1086"
                        y3="-1.5931"
                        z3="-2.0047"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.6624"
                        y3="-0.6895"
                        z3="-2.4553"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.7618"
                        y3="-2.8455"
                        z3="0.6171"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.0375"
                        y3="-2.6598"
                        z3="-1.1138"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-2.0276"
                        y3="2.0376"
                        z3="1.5406"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.3936"
                        y3="2.2246"
                        z3="-0.1730"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.1341"
                        y3="-1.5482"
                        z3="-0.9297"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.1881"
                        y3="-1.5923"
                        z3="0.8386"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.8041"
                        y3="1.1557"
                        z3="-1.5953"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.0657"
                        y3="0.9047"
                        z3="2.0040"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.4785"
                        y3="2.2727"
                        z3="0.9630"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.6492"
                        y3="0.1900"
                        z3="0.2461"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.0130"
                        y3="0.2871"
                        z3="-1.9169"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a44" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a48" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
               </bondArray>
               <formula concise="C 18 H 28 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.19139999999987</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/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h12,14-17,19-20H,2-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,19,12,17,9,11,10,7,18,16,20,13,6,5,3,8,4,2,1/CRV:11.3,13.3/rA:48OOCCCCCCCCCCC3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s1s4;s3;s6s7;s8s9;s5;s6;s4;s12;s13s15;s13;s16;s17;s2s18s19;s3;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s17;s17;s18;s18;s1;s19;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24517.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=000021093.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000021093</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">8 44 20 48 4 5 9 21 7 8 14 6 12 22 10 13 23 10 24 25 11 26 11 27 28 29 30 31 32 15 33 34 16 17 35 36 37 16 38 39 18 19 40 41 20 42 43 20 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4161 0.9716 1.4266 0.9723 1.5459 1.544 1.5456 1.0998 1.544 1.5465 1.5377 1.5488 1.5342 1.101 1.5382 1.5251 1.0988 1.5279 1.0974 1.0973 1.5241 1.0979 1.5266 1.0957 1.0952 1.097 1.0963 1.0963 1.0954 1.5277 1.0966 1.093 1.3505 1.5136 1.0957 1.0958 1.0913 1.5089 1.0973 1.0967 1.5143 1.5299 1.0967 1.0967 1.5297 1.097 1.0974 1.5228 1.0972 1.0964 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="104">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">8 20 4 4 4 5 5 9 3 3 3 7 7 8 3 3 3 6 6 12 5 5 5 10 10 13 4 4 4 10 10 24 1 1 1 4 4 11 3 3 3 11 11 27 6 6 6 7 7 29 8 8 8 9 9 31 5 5 5 15 15 33 6 6 16 4 4 4 35 35 36 12 12 12 16 16 38 13 13 15 13 13 13 19 19 40 16 16 16 20 20 42 17 17 17 20 20 45 2 2 2 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">44 48 5 9 21 9 21 21 7 8 14 8 14 14 6 12 22 12 22 22 10 13 23 13 23 23 10 24 25 24 25 25 4 11 26 11 26 26 11 27 28 27 28 28 7 29 30 29 30 30 9 31 32 31 32 32 15 33 34 33 34 34 16 17 17 35 36 37 36 37 37 16 38 39 38 39 39 15 18 18 19 40 41 40 41 41 20 42 43 42 43 43 20 45 46 45 46 46 18 19 47 19 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">107.8655 107.6411 116.82 103.8939 109.0068 111.5558 108.5764 106.4668 111.6316 101.0076 113.326 112.2416 109.753 108.6292 113.4745 112.3235 106.8192 110.317 107.483 105.9573 112.0953 112.6147 106.6325 110.6634 107.5518 106.9325 113.0868 110.1916 110.5699 108.9892 107.9184 105.7972 112.5637 111.5341 107.9867 105.2487 110.8153 108.6467 106.7842 110.5117 112.2907 111.1649 109.3225 106.8168 111.904 110.0035 110.7129 107.8338 110.2299 105.9435 105.7352 111.651 110.8475 110.7737 111.4102 106.5104 110.9115 110.5651 111.1604 108.9799 108.3894 106.7044 122.6401 115.5794 121.7505 111.1505 111.2377 112.6783 107.4119 106.5782 107.5034 114.0475 109.3159 108.1082 108.2695 109.9649 106.8993 122.5738 122.8014 114.6217 113.8792 109.9276 108.7037 107.952 109.2323 106.9175 114.3798 109.0537 107.5226 109.1816 108.976 107.5043 111.3644 109.6359 108.611 109.5705 110.168 107.4019 108.7933 110.0771 107.1491 111.0773 109.906 109.7517</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="178">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="178">44 44 44 48 48 48 5 5 5 9 9 9 21 21 21 4 4 4 9 9 9 21 21 21 4 4 4 5 5 5 21 21 21 3 3 3 8 8 8 14 14 14 3 3 3 7 7 7 14 14 14 3 3 3 7 7 7 8 8 8 3 3 3 12 12 12 22 22 22 3 3 3 6 6 6 22 22 22 5 5 5 13 13 13 23 23 23 5 5 10 10 23 23 4 4 4 24 24 24 25 25 25 1 1 1 4 4 4 26 26 26 3 3 3 27 27 27 28 28 28 5 5 5 33 33 33 34 34 34 6 6 17 17 6 6 6 16 16 16 12 12 38 38 39 39 13 13 13 15 15 15 13 13 13 40 40 40 41 41 41 16 16 16 42 42 42 43 43 43 17 17 17 45 45 45 46 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="178">1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="178">8 8 8 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="178">4 11 26 18 19 47 7 8 14 7 8 14 7 8 14 6 12 22 6 12 22 6 12 22 11 27 28 11 27 28 11 27 28 10 24 25 10 24 25 10 24 25 1 11 26 1 11 26 1 11 26 35 36 37 35 36 37 35 36 37 10 13 23 10 13 23 10 13 23 15 33 34 15 33 34 15 33 34 7 29 30 7 29 30 7 29 30 16 17 16 17 16 17 6 29 30 6 29 30 6 29 30 9 31 32 9 31 32 9 31 32 8 31 32 8 31 32 8 31 32 16 38 39 16 38 39 16 38 39 15 18 15 18 19 40 41 19 40 41 13 18 13 18 13 18 20 42 43 20 42 43 20 45 46 20 45 46 20 45 46 2 19 47 2 19 47 2 19 47 2 18 47 2 18 47 2 18 47</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="178">-63.889 178.0673 58.7598 61.2467 -176.8266 -57.5298 42.9473 162.4168 -81.5894 -80.3622 39.1073 155.101 166.4312 -74.0993 41.8945 -42.137 83.8452 -160.3952 77.1393 -156.8785 -41.1188 -165.8414 -39.8592 75.9005 -24.4784 -145.5085 95.3343 -151.1663 87.8036 -31.3536 90.5432 -30.4868 -149.6441 -49.9399 -172.1919 71.204 -162.527 75.221 -41.3831 76.5726 -45.6794 -162.2835 -161.8233 -40.1376 77.1319 -42.7924 78.8933 -163.8373 78.7533 -159.5611 -42.2916 -169.5203 -49.878 70.9264 64.9311 -175.4265 -54.6221 -58.1255 61.5169 -177.6787 46.9351 172.5036 -70.5139 -80.1051 45.4634 162.446 164.809 -69.6225 47.3601 172.4871 51.4748 -66.8467 -59.8359 179.1519 60.8303 56.2081 -64.8041 176.8744 -54.8918 -174.7365 68.5084 178.478 58.6333 -58.1218 62.0065 -57.8382 -174.5934 -16.1615 161.8779 110.1799 -71.7807 -132.9657 45.0737 57.1755 178.284 -66.4966 -179.903 -58.7945 56.4248 -65.4563 55.6521 170.8715 147.863 27.3123 -91.2653 25.5104 -95.0402 146.3822 -93.2219 146.2275 27.6499 -0.5344 120.5866 -121.0398 120.0788 -118.8001 -0.4266 -122.2424 -1.1214 117.2522 43.6474 -77.6958 166.2832 165.5904 44.2472 -71.7738 -78.6461 160.0108 43.9898 -0.2024 179.1266 -178.1227 1.2063 -162.5368 -41.2689 75.4444 15.5217 136.7896 -106.4971 -13.8206 166.7998 108.1007 -71.2789 -135.4361 45.1843 11.9763 134.5349 -109.1862 -168.6456 -46.0871 70.1919 -44.7393 76.691 -166.2307 -167.1 -45.6698 71.4086 76.9874 -161.5823 -44.504 80.3185 -40.9984 -162.6499 -42.1706 -163.4874 74.861 -159.3243 79.3589 -42.2927 -62.968 57.5932 179.3349 175.5637 -63.8752 57.8665 57.6127 178.1739 -60.0845</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="178">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">288</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 15576 NPrTT= 77532 LenC2= 14125 LenP2D= 45522.</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= 256 RedAO= T EigKep= 8.56D-04 NBF= 256</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256</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 11 out of a maximum of 288</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=""
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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">0.000048 0.000005 0.004556 0.000580</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.448851e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 17 17 18 18 18 19 19 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">8 44 20 48 4 5 9 21 7 8 14 6 12 22 10 13 23 10 24 25 11 26 11 27 28 29 30 31 32 15 33 34 16 17 35 36 37 16 38 39 18 19 40 41 20 42 43 20 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.47 0.991 1.4812 0.9902 1.5693 1.5553 1.5695 1.1123 1.5555 1.5665 1.5475 1.5558 1.5481 1.1134 1.5577 1.5295 1.1139 1.5439 1.1071 1.1077 1.5411 1.1152 1.5584 1.105 1.1057 1.1066 1.1075 1.1047 1.1033 1.5432 1.1082 1.1064 1.3662 1.5253 1.11 1.1071 1.1029 1.5242 1.113 1.1104 1.5244 1.5431 1.1087 1.1084 1.5434 1.1131 1.1126 1.5352 1.1076 1.1052 1.112</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="104">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">8 20 4 4 4 5 5 9 3 3 3 7 7 8 3 3 3 6 6 12 5 5 5 10 10 13 4 4 4 10 10 24 1 1 1 4 4 11 3 3 3 11 11 27 6 6 6 7 7 29 8 8 8 9 9 31 5 5 5 15 15 33 6 6 16 4 4 4 35 35 36 12 12 12 16 16 38 13 13 15 13 13 13 19 19 40 16 16 16 20 20 42 17 17 17 20 20 45 2 2 2 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">44 48 5 9 21 9 21 21 7 8 14 8 14 14 6 12 22 12 22 22 10 13 23 13 23 23 10 24 25 24 25 25 4 11 26 11 26 26 11 27 28 27 28 28 7 29 30 29 30 30 9 31 32 31 32 32 15 33 34 33 34 34 16 17 17 35 36 37 36 37 37 16 38 39 38 39 39 15 18 18 19 40 41 40 41 41 20 42 43 42 43 43 20 45 46 45 46 46 18 19 47 19 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="104">108.933 108.767 116.921 104.7024 107.2407 112.6279 107.2761 107.6443 110.498 100.693 113.8923 111.0393 110.5932 109.7574 112.6568 114.3072 106.3878 109.9761 106.9863 105.9718 111.614 112.4143 107.8598 111.6686 105.8893 106.9906 112.4555 109.4448 109.6232 110.3524 108.8755 105.8737 115.2671 108.5393 109.3544 106.0348 107.4203 110.137 106.8633 110.2536 110.4713 112.0804 110.6636 106.5537 111.3969 109.4318 109.4957 109.3257 110.8919 106.1537 104.9844 108.268 111.6054 111.7542 113.1114 107.0837 110.2585 109.9918 110.5287 110.0655 109.0885 106.8453 122.7344 115.8972 121.3621 110.6972 111.1144 112.5827 107.8006 106.7102 107.704 112.9249 109.6687 109.8528 109.3022 109.3318 105.4901 122.6048 122.5079 114.8654 113.0851 109.6291 109.4417 109.7267 108.1867 106.5527 114.9333 109.5164 109.1036 109.327 108.5915 104.8866 110.3434 110.2913 110.5726 108.3371 109.3177 107.9129 112.1106 105.5289 108.8531 110.7408 109.2421 110.3049</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="177">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="177">44 44 44 48 48 48 5 5 5 9 9 9 21 21 21 4 4 4 9 9 9 21 21 21 4 4 4 5 5 5 21 21 21 3 3 3 8 8 8 14 14 14 3 3 3 7 7 7 14 14 14 3 3 3 7 7 7 8 8 8 3 3 3 12 12 12 22 22 22 3 3 3 6 6 6 22 22 22 5 5 5 13 13 13 23 23 23 5 5 10 10 23 23 4 4 4 24 24 24 25 25 25 1 1 1 4 4 4 26 26 26 3 3 3 27 27 27 28 28 28 5 5 5 33 33 33 34 34 34 6 6 17 17 6 6 6 16 16 16 12 12 38 38 39 39 13 13 13 15 15 15 13 13 13 40 40 40 41 41 41 16 16 16 42 42 42 43 43 43 17 17 17 45 45 45 46 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="177">1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="177">8 8 8 20 20 20 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 6 6 6 6 6 6 6 6 6 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 17 17 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20</array>
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                               delimiter="|"
                               dictRef="g:deriv"
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.7316"
                                 y3="1.2873"
                                 z3="-0.6354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.5562"
                                 y3="0.9041"
                                 z3="-1.3202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.0280"
                                 y3="-0.9398"
                                 z3="0.4613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.6214"
                                 y3="0.0131"
                                 z3="-0.6016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.4883"
                                 y3="-1.0093"
                                 z3="0.5526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.1991"
                                 y3="0.3746"
                                 z3="0.4470">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.8758"
                                 y3="1.3648"
                                 z3="-0.6339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.0738"
                                 y3="0.1578"
                                 z3="-0.0905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.6541"
                                 y3="-0.4523"
                                 z3="1.7877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.3581"
                                 y3="1.2100"
                                 z3="-0.7182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.9572"
                                 y3="0.2559"
                                 z3="1.4260">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.1128"
                                 y3="-1.9821"
                                 z3="-0.4702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.7179"
                                 y3="0.2696"
                                 z3="0.3559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.6558"
                                 y3="-0.5953"
                                 z3="-2.0134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.6104"
                                 y3="-2.1671"
                                 z3="-0.2320">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.3513"
                                 y3="-0.8833"
                                 z3="0.0503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.4810"
                                 y3="1.5368"
                                 z3="0.6767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.8596"
                                 y3="-0.9963"
                                 z3="-0.0223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.9610"
                                 y3="1.3064"
                                 z3="0.9884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.5947"
                                 y3="0.3451"
                                 z3="-0.0082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.4149"
                                 y3="-1.9547"
                                 z3="0.2884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.2463"
                                 y3="-1.4241"
                                 z3="1.5434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.0293"
                                 y3="0.9111"
                                 z3="1.3783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.2210"
                                 y3="1.9676"
                                 z3="-1.4835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.1058"
                                 y3="1.9535"
                                 z3="0.2631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.6658"
                                 y3="-0.7325"
                                 z3="-0.3402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.8369"
                                 y3="-1.2982"
                                 z3="2.4597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.0005"
                                 y3="0.2434"
                                 z3="2.3246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.0833"
                                 y3="2.2142"
                                 z3="-0.7047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.0749"
                                 y3="0.7695"
                                 z3="-1.6813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.9397"
                                 y3="1.2987"
                                 z3="1.7637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.8172"
                                 y3="-0.2151"
                                 z3="1.9144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.3814"
                                 y3="-2.9591"
                                 z3="-0.4092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="0.0318"
                                 y3="-1.6201"
                                 z3="-1.4913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.2446"
                                 y3="0.0260"
                                 z3="-2.6974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.1086"
                                 y3="-1.5931"
                                 z3="-2.0047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.6624"
                                 y3="-0.6895"
                                 z3="-2.4553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.7618"
                                 y3="-2.8455"
                                 z3="0.6171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.0375"
                                 y3="-2.6598"
                                 z3="-1.1138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.0276"
                                 y3="2.0376"
                                 z3="1.5406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.3936"
                                 y3="2.2246"
                                 z3="-0.1730">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.1341"
                                 y3="-1.5482"
                                 z3="-0.9297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.1881"
                                 y3="-1.5923"
                                 z3="0.8386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.8041"
                                 y3="1.1557"
                                 z3="-1.5953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.0657"
                                 y3="0.9047"
                                 z3="2.0040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.4785"
                                 y3="2.2727"
                                 z3="0.9630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.6492"
                                 y3="0.1900"
                                 z3="0.2461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.0130"
                                 y3="0.2871"
                                 z3="-1.9169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a44" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a48" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 28 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.19139999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h12,14-17,19-20H,2-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,19,12,17,9,11,10,7,18,16,20,13,6,5,3,8,4,2,1/CRV:11.3,13.3/rA:48OOCCCCCCCCCCC3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s1s4;s3;s6s7;s8s9;s5;s6;s4;s12;s13s15;s13;s16;s17;s2s18s19;s3;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s17;s17;s18;s18;s1;s19;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.774607 3.459744 5.048850 0.000000 7.233020 4.392515 3.901908 4.774726 2.522031 2.985473 4.978899 6.142907 5.020527 3.939059 6.294288 1.527668 2.508922 4.883073 0.000000 7.439702 3.151928 4.398907 5.094728 2.886435 2.524212 4.836368 6.510424 5.315858 3.509038 6.556485 2.547384 1.350469 5.423362 1.508896 0.000000 7.335220 2.948622 5.148886 5.476331 3.913409 2.571097 4.552907 6.742080 5.617837 3.180100 6.607010 4.393906 1.513615 6.178123 3.911848 2.503215 0.000000 8.910636 2.404437 5.907698 6.584667 4.385763 3.936860 6.232468 8.017196 6.782354 4.810512 8.047853 3.900119 2.516429 6.824640 2.544336 1.514268 2.967446 0.000000 8.842985 2.417797 6.418050 6.894107 5.034745 3.913216 6.058342 8.187876 6.891404 4.645041 7.999558 5.267864 2.550786 7.510613 4.368054 2.875057 1.529915 2.516788 0.000000 9.394732 1.426642 6.762511 7.248065 5.290159 4.419205 6.580172 8.670914 7.510406 5.077635 8.671786 5.071167 2.900732 7.581222 3.907337 2.558365 2.521302 1.529681 1.522789 0.000000 4.090363 7.704321 1.099822 2.169557 2.162260 3.504824 3.487169 2.712595 2.135959 3.906276 2.925675 2.639222 4.693837 2.684080 4.064354 4.890936 6.025876 6.354873 7.195615 7.383193 0.000000 5.675982 6.056792 2.140080 3.508229 1.101048 2.153090 3.895365 4.452167 2.607984 3.473588 4.075164 2.120118 2.852518 4.375320 2.674216 3.044559 4.117798 4.415070 5.046289 5.382640 2.561130 0.000000 5.129146 5.320598 2.874286 3.383104 2.140186 1.098780 2.768457 4.368388 2.985974 2.143073 3.982457 3.436241 2.123566 4.546578 3.841484 3.263543 2.680550 4.552296 4.028744 4.860464 3.884814 2.351065 0.000000 2.735908 6.862080 3.503209 2.181316 4.001236 3.481575 1.097429 2.940866 4.091973 2.151752 3.795984 4.698247 4.667069 2.652980 5.774220 5.602330 5.192384 6.920513 6.690635 7.159803 4.308325 4.956329 3.756280 0.000000 2.854111 6.927505 2.901124 2.186024 3.387964 2.799877 1.097304 2.687489 2.900502 2.137802 2.768007 4.576993 4.179092 3.461406 5.570872 5.287576 4.624223 6.660989 6.144173 6.896177 3.920486 4.062646 2.577231 1.750452 0.000000 2.042318 9.417226 2.764664 2.191762 4.280796 5.051001 3.502717 1.097929 2.941667 4.740514 2.144414 4.940994 6.499260 2.618878 6.438981 7.029575 7.567071 8.535403 8.963480 9.328896 2.637321 4.853683 5.210738 3.817685 3.759277 0.000000 4.455821 8.590442 2.185491 3.337290 3.039147 4.008306 4.193524 3.186437 1.095695 4.747059 2.176886 4.213403 5.256441 4.531610 5.270552 5.735396 6.284614 7.148047 7.426985 8.001228 2.307297 2.750757 3.732700 5.156899 3.991630 3.391804 0.000000 4.160557 7.530698 2.207398 3.000200 2.644993 2.894967 3.166356 3.184118 1.095195 3.590324 2.153210 4.150879 4.207489 4.466663 5.038384 5.037862 4.946949 6.433162 6.201200 6.996353 3.024811 2.543236 2.286249 4.186062 2.680543 3.893246 1.759076 0.000000 4.903795 4.701280 3.970499 3.488678 3.506919 2.173465 2.136484 4.678408 4.562416 1.097011 4.969956 4.202951 2.752864 4.136261 4.663826 3.912589 2.848877 5.003341 4.327499 4.932685 4.960542 4.289501 2.459601 2.444819 2.407646 5.600880 5.556793 4.171682 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8151361 0.1810752 0.1744417</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-122.2006 -124.6659 -117.0668</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.4097 -4.7357 2.5073</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.8895 -3.3548 4.2443 -0.4097 -4.7357 2.5073</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-107.6146 -2.8126 -6.4950 -6.1701 -71.1204 -28.0397 4.6433 3.1694 7.0997 -20.2819</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6644.8976 -1169.9078 -859.1383 -40.9966 -28.3405 -21.0513 -12.3538 19.9383 -20.7578 -1411.0182 -1111.2060 -334.5171 28.1682 -14.5430 47.0092</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.839226"
                                 y3="1.339445"
                                 z3="-0.567831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.629723"
                                 y3="1.031179"
                                 z3="-1.253286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.029402"
                                 y3="-0.948165"
                                 z3="0.461425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.648715"
                                 y3="0.005373"
                                 z3="-0.620191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.477607"
                                 y3="-1.035685"
                                 z3="0.517395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.205239"
                                 y3="0.358877"
                                 z3="0.419614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.89866"
                                 y3="1.367925"
                                 z3="-0.638722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.10318"
                                 y3="0.171585"
                                 z3="-0.06258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.656671"
                                 y3="-0.471417"
                                 z3="1.81881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.36909"
                                 y3="1.197469"
                                 z3="-0.760768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.96027"
                                 y3="0.306175"
                                 z3="1.465988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.143914"
                                 y3="-2.002746"
                                 z3="-0.519467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           <atom elementType="C"
                                 id="a14"
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                           <atom elementType="C"
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                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.901431"
                                 y3="-1.007039"
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.960522"
                                 y3="1.31111"
                                 z3="1.036273">
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.644948"
                                 y3="0.344832"
                                 z3="0.059183">
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                           <atom elementType="H"
                                 id="a21"
                                 x3="2.410784"
                                 y3="-1.972428"
                                 z3="0.255116">
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                           <atom elementType="H"
                                 id="a22"
                                 x3="0.222402"
                                 y3="-1.453419"
                                 z3="1.517408">
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                           <atom elementType="H"
                                 id="a23"
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                                 y3="0.926215"
                                 z3="1.345632">
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                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.28431"
                                 y3="1.989647"
                                 z3="-1.469617">
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                           <atom elementType="H"
                                 id="a25"
                                 x3="2.123767"
                                 y3="1.929133"
                                 z3="0.28937">
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                           <atom elementType="H"
                                 id="a26"
                                 x3="4.665819"
                                 y3="-0.757542"
                                 z3="-0.315249">
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                           <atom elementType="H"
                                 id="a27"
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                                 y3="-1.338749"
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                                 id="a28"
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                                 y3="0.180209"
                                 z3="2.364028">
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                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.110799"
                                 y3="2.194564"
                                 z3="-0.771723">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.100771"
                                 y3="0.715806"
                                 z3="-1.721274">
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                           <atom elementType="H"
                                 id="a31"
                                 x3="3.876157"
                                 y3="1.379696"
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                           <atom elementType="H"
                                 id="a32"
                                 x3="4.850067"
                                 y3="-0.078683"
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                           <atom elementType="H"
                                 id="a33"
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                                 y3="-2.975473"
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.029204"
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
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                                 y3="0.015142"
                                 z3="-2.71377">
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                           </atom>
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                                 id="a36"
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                                 y3="-1.62539"
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                           </atom>
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                                 id="a37"
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                                 y3="-0.676733"
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                                 id="a39"
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                           </atom>
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                                 id="a40"
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                           </atom>
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                                 id="a41"
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                                 y3="-1.570766"
                                 z3="-0.891108">
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                           </atom>
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                                 id="a43"
                                 x3="-4.246593"
                                 y3="-1.628898"
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                           </atom>
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                                 id="a44"
                                 x3="4.987315"
                                 y3="1.229596"
                                 z3="-1.541487">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.001471"
                                 y3="0.868087"
                                 z3="2.050566">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.518992"
                                 y3="2.2646"
                                 z3="1.058986">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.700885"
                                 y3="0.172903"
                                 z3="0.362559">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.927526"
                                 y3="0.393401"
                                 z3="-1.949792">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a44" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a48" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" 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 a15" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 28 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.19139999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h12,14-17,19-20H,2-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,19,12,17,9,11,10,7,18,16,20,13,6,5,3,8,4,2,1/CRV:11.3,13.3/rA:48OOCCCCCCCCCCC3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s1s4;s3;s6s7;s8s9;s5;s6;s4;s12;s13s15;s13;s16;s17;s2s18s19;s3;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s17;s17;s18;s18;s1;s19;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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1.767335 0.000000 2.119251 9.512441 2.755041 2.178012 4.279226 5.051101 3.504200 1.115205 2.944953 4.741564 2.191368 4.972501 6.510091 2.619898 6.475895 7.057943 7.581381 8.577299 8.973276 9.383272 2.624204 4.856628 5.193168 3.814603 3.747774 0.000000 4.512662 8.690749 2.210197 3.379953 3.093864 4.057976 4.234423 3.205376 1.104991 4.803756 2.223538 4.288961 5.298637 4.575988 5.318146 5.783898 6.358259 7.197047 7.452415 8.056887 2.350072 2.803261 3.783269 5.192014 3.998348 3.376114 0.000000 4.276953 7.555813 2.213498 3.070107 2.655900 2.907566 3.229508 3.244760 1.105670 3.646322 2.206141 4.178593 4.194205 4.536712 5.032575 5.025974 4.968712 6.414790 6.161637 6.987215 3.048686 2.523306 2.286702 4.252440 2.719088 3.929165 1.771920 0.000000 5.027480 4.691059 3.997231 3.525683 3.527401 2.190422 2.176912 4.727890 4.634351 1.106622 5.014675 4.205014 2.762714 4.166344 4.696503 3.930353 2.832951 5.023983 4.343927 4.966932 4.977610 4.319598 2.472932 2.503117 2.487903 5.633772 5.640482 4.258384 0.000000 4.916535 4.764036 3.354488 2.865156 2.867293 2.191905 2.197631 4.366546 4.524856 1.107505 5.022168 2.982405 2.803059 2.933745 3.721673 3.455727 3.591484 4.691011 4.944952 5.082273 4.058187 3.899923 3.074669 2.540442 3.099576 4.998733 5.422887 4.515857 1.770067 0.000000 2.475903 9.014917 3.224161 2.972863 4.337400 4.401366 3.072455 2.159354 2.219238 4.295455 1.104720 5.708292 5.876932 4.406478 6.864169 6.864537 6.467498 8.310516 7.866120 8.741533 3.938109 4.627594 3.877838 3.610176 2.323513 3.050257 3.002128 2.361443 4.767846 5.146523 0.000000 2.926980 10.081381 3.325172 3.417586 4.712812 5.312437 4.210409 2.201000 2.235049 5.411928 1.103275 5.912067 6.789882 4.600859 7.185787 7.531630 7.648915 9.019744 8.970655 9.699120 3.543354 4.850880 4.953939 4.779991 3.790140 2.412704 2.408427 2.936058 6.117152 6.081133 1.775871 0.000000 6.200785 6.464532 2.779449 3.744081 2.190402 3.508039 4.601292 4.889260 4.096530 4.181375 5.233500 1.108231 3.956538 3.653049 2.187089 3.499451 5.479812 4.745980 6.294418 6.053829 2.380660 2.529244 4.328150 5.403877 5.262095 4.823249 4.194338 4.536424 5.201225 3.899838 6.001897 5.874266 0.000000 5.769917 5.307584 2.946492 3.255744 2.195904 2.778589 3.652659 4.733598 4.448779 2.931777 5.348352 1.106403 3.151970 2.946049 2.173134 2.926828 4.546375 4.216481 5.530184 5.258770 3.054058 3.074651 3.838237 4.270965 4.521844 4.925535 4.952457 4.727590 3.872800 2.325951 5.893322 6.214868 1.778470 0.000000 2.941192 8.151611 3.562210 2.200233 4.433327 4.733013 2.858555 2.767359 4.607404 3.735194 4.237709 4.574138 5.916972 1.110048 5.987500 6.408886 6.879290 7.792668 8.296174 8.445345 3.687977 5.448662 5.299647 2.555461 3.758464 2.854254 5.382276 5.263585 4.508731 3.445865 4.664688 4.948111 4.743322 3.902627 0.000000 3.715831 8.241316 2.799366 2.203294 3.720548 4.586866 3.520502 2.828504 4.036894 4.147122 4.070198 3.624687 5.729644 1.107080 5.138033 5.935975 6.980274 7.350232 8.264095 8.289494 2.412442 4.584789 5.234097 3.754107 4.357591 2.450792 4.512001 4.887161 5.165131 3.843228 4.849269 4.630276 3.419592 3.198925 1.791425 0.000000 4.202687 6.678039 2.999248 2.218509 3.283565 3.644650 2.776999 3.529582 4.435034 2.888608 4.674430 3.020428 4.564527 1.102897 4.332810 4.826801 5.687289 6.155656 6.970549 6.923229 3.132473 4.358563 4.491686 2.919724 3.845873 3.686504 5.155858 4.952582 3.814230 2.263913 5.173230 5.523865 3.326371 2.186950 1.775562 1.784549 0.000000 7.936683 5.218135 4.266835 5.429308 2.914049 3.613731 5.764127 6.657132 5.174937 4.823520 6.608538 2.185557 3.165848 5.689347 1.113011 2.164147 4.504422 2.920097 4.760132 4.374408 4.292678 2.603224 4.282763 6.686586 6.204715 6.842886 5.204570 5.116885 5.534751 4.702217 7.155760 7.312742 2.436196 3.078723 6.756500 5.718808 5.184817 0.000000 8.085193 4.521119 4.778191 5.523929 3.493833 3.935043 5.762515 6.948594 6.032223 4.665527 7.263679 2.185995 3.336817 5.361446 1.110421 2.162594 4.618796 2.704139 4.915484 4.133435 4.790918 3.726963 4.894522 6.473433 6.454561 7.115655 6.275527 6.077986 5.331186 4.154634 7.793120 8.071848 2.592698 2.429378 6.321225 5.458888 4.576385 1.769741 0.000000 7.135271 3.912526 5.141235 5.476093 4.106568 2.693073 4.442057 6.551956 5.332317 3.321174 6.210883 4.917216 2.166100 6.418545 4.654113 3.352795 1.108717 3.940127 2.182934 3.485392 6.118346 4.212674 2.353482 5.134881 4.249417 7.443413 6.047502 4.490136 2.859163 4.006507 5.907178 7.199720 5.942806 5.138873 7.034737 7.206640 6.057592 5.093322 5.465085 0.000000 7.387301 2.600589 5.550174 5.591927 4.450838 3.009879 4.480585 6.900229 6.167622 3.061386 6.949331 4.797784 2.163452 6.144182 4.466480 3.101545 1.108395 3.491447 2.162684 2.844437 6.447706 4.883676 3.272849 4.924451 4.663806 7.738326 6.976335 5.552995 2.431264 3.299034 6.729861 8.018644 5.903927 4.675776 6.660761 7.005691 5.533847 5.206595 4.978582 1.777080 0.000000 9.514773 2.659754 6.418287 7.046387 4.927412 4.637886 6.786872 8.537811 7.466957 5.355641 8.711719 4.109575 3.325512 7.074345 2.730694 2.167193 3.868832 1.113132 3.476226 2.181391 6.734993 5.049208 5.417895 7.432126 7.335355 8.935344 7.832266 7.186327 5.570142 4.953081 8.996246 9.627865 4.826260 4.235224 7.916820 7.434124 6.198642 3.180912 2.393758 4.901171 4.161241 0.000000 9.666259 3.426378 6.326149 7.241757 4.774493 4.526426 7.001975 8.592675 7.063361 5.653241 8.452798 4.348356 3.188415 7.601180 2.883041 2.161487 3.639093 1.112628 2.958451 2.171435 6.694725 4.518752 5.014860 7.824973 7.319880 9.033279 7.285684 6.624621 5.867350 5.578781 8.702721 9.295590 5.015081 4.860252 8.537908 7.926949 6.908637 2.795715 3.082660 4.432276 4.347131 1.764472 0.000000 0.990960 9.623401 4.183724 2.795811 5.450501 5.618424 3.220856 2.021941 4.429102 4.683861 3.309445 6.149965 7.046118 2.975822 7.586098 7.835651 7.794037 9.297289 9.312104 9.804358 4.485449 6.265765 5.734028 2.808751 3.470057 2.357061 5.221986 5.058149 5.245424 4.916770 3.441969 3.771004 6.320014 5.759369 2.368803 3.437314 3.918294 8.207517 8.156543 7.610087 7.643878 9.639779 9.963004 0.000000 9.232341 3.367007 6.495812 7.218185 5.102657 4.163013 6.503357 8.404515 6.795502 5.207101 8.002925 5.452293 2.901527 7.988638 4.495398 3.123404 2.189328 2.768327 1.107582 2.157189 7.239419 4.849201 4.105326 7.291134 6.461128 9.130261 7.215168 5.998416 4.986200 5.574797 7.901449 8.902217 6.364945 5.897941 8.781170 8.584943 7.463711 4.596784 5.123044 2.481427 3.082408 3.827079 2.771966 9.686683 0.000000 9.543516 2.623011 7.318497 7.700634 6.012587 4.759101 6.698693 8.943180 7.717076 5.323873 8.712001 6.312136 3.507890 8.364406 5.471530 3.953546 2.191152 3.488815 1.105236 2.168174 8.162132 6.042734 4.762384 7.263219 6.695603 9.766402 8.328284 6.919850 4.773737 5.609886 8.466934 9.702678 7.344435 6.470205 8.990422 9.120283 7.751638 5.862631 5.935812 2.570944 2.439515 4.313473 3.907486 9.909771 1.789220 0.000000 10.645205 2.120137 7.811780 8.408906 6.297494 5.499088 7.757817 9.813279 8.507912 6.257492 9.724877 6.032524 3.971936 8.772300 4.741438 3.504365 3.498318 2.179466 2.185926 1.112026 8.391256 6.250114 5.875368 8.391709 8.019657 10.430422 8.941167 7.907500 6.051675 6.188402 9.746746 10.679094 6.906989 6.240424 9.537394 9.325470 7.986259 4.998719 4.823814 4.339598 3.835769 2.612187 2.370883 10.907778 2.494125 2.501415 0.000000 9.909301 0.990236 7.484157 7.701807 6.111036 5.283490 7.018932 9.228457 8.512950 5.487663 9.521978 5.538077 3.941983 7.693172 4.531965 3.491621 3.719840 2.623034 3.270148 2.029333 8.019324 6.477189 5.987027 7.401969 7.555995 9.799422 9.117945 8.120516 5.275689 5.043801 9.586016 10.553054 6.457771 5.303876 8.296803 8.310665 6.739644 5.249451 4.284551 4.793344 3.434714 2.342687 3.537858 9.958414 4.133494 3.566655 2.448198 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7949900 0.1774809 0.1704542</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= 251 251 252 252 253 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 15576 NPrTT= 77532 LenC2= 14076 LenP2D= 45270.</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= 256 RedAO= T EigKep= 8.96D-04 NBF= 256</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256</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= 251 251 252 252 253 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-851.498881006388</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.618206019805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119325013417</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.975485175605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.357279155800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.981866946549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006381770944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.988634860996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006767914447</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.989558043310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000923182314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.989618873828</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000060830517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.989624389944</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005516117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.989640717618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016327674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.989646018898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005301280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.989645959957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000058942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.989646063259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000103302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.989646064432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.989646064543</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.989646064549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.989646064558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-851.989646065</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.486973612265e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.413059294538e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.997919608579e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      218326 IEndB=      218326 NGot=   402653184 MDV=   402517291</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402517291 LenY=   402451314</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-5.84829472e-01 -1.08980783e+00 -1.22880913e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017233849 0.028309311 0.005627641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008819147 0.030717499 -0.017560449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008906474 0.006431937 0.007836866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001381125 -0.010399279 -0.010341786</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001411309 -0.004022863 -0.008007545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003852639 -0.006362815 -0.001821343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002403471 0.001234213 0.002852744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010779977 -0.004275935 0.008586656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001746042 -0.003537384 0.007634918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002475938 0.001640165 -0.001081137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012668980 0.004197634 0.008613430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003665416 0.000730028 0.001287747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006857639 0.004975491 0.009049136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002088220 -0.001675776 0.000903224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001293452 0.001248551 -0.000543374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003572864 -0.004286200 -0.006453863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000894141 -0.002630280 -0.002392345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005028194 0.001745828 0.010669150</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001621703 0.004916665 -0.004851549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002072440 -0.012993471 0.014893036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000862313 -0.006366929 -0.004527720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001905868 -0.001794406 0.006896845</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002179422 0.006880923 0.006171980</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004186363 0.002708148 -0.004215024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003897955 0.002606267 0.005858638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000668549 -0.013342473 -0.003710623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001381080 -0.004801620 0.004412823</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006954606 0.001883149 0.001986193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004312713 0.005054452 0.000211087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003448684 -0.004316488 -0.004911993</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001586029 0.006355298 -0.002939852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006020467 -0.000585021 0.002362380</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005032505 -0.005791113 0.000557899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002363159 0.003583733 -0.007297353</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004956213 0.005909317 -0.005855052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002665407 -0.006844465 0.000568281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006554583 -0.000164319 -0.003525447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002388797 -0.007692604 0.005994714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006288711 -0.004779140 -0.004862467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005822340 0.004176993 0.004534837</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000186032 0.005667890 -0.005204595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003634167 -0.006351832 -0.005455168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004833339 -0.007692606 0.005074122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003352829 0.001709221 -0.017202730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002116496 -0.004789882 0.004230430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005674410 0.004143616 -0.000180790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009906946 -0.004161642 0.008598153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005312651 -0.007167783 -0.012470727</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.030717499</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006911051</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-852.004916668815</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.004920849554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004180739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.004920817356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000032199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.004920870692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.004920871386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.004920871892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.004920871934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.004920871934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-852.004920872</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.475011847571e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.374680225793e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.979458327319e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      218326 IEndB=      218326 NGot=   402653184 MDV=   402517291</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402517291 LenY=   402451314</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="256">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="256">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="256">-18.750916 -18.748480 -9.944175 -9.936645 -9.900069 -9.895904 -9.891608 -9.891233 -9.890263 -9.889858 -9.889268 -9.886824 -9.885739 -9.884002 -9.883917 -9.882279 -9.881191 -9.880947 -9.880560 -9.878904 -0.917881 -0.915381 -0.775860 -0.754077 -0.717942 -0.700623 -0.681680 -0.664765 -0.654236 -0.635236 -0.608482 -0.587893 -0.562000 -0.550929 -0.533430 -0.526547 -0.497960 -0.494413 -0.461898 -0.453925 -0.444153 -0.427316 -0.418348 -0.416385 -0.400089 -0.390547 -0.386790 -0.381365 -0.376419 -0.370940 -0.363596 -0.359700 -0.350969 -0.346427 -0.330802 -0.327804 -0.324414 -0.315797 -0.311944 -0.308699 -0.304860 -0.299503 -0.296898 -0.292358 -0.284529 -0.280756 -0.271191 -0.268128 -0.259714 -0.256444 -0.249607 -0.240394 -0.237016 -0.208798 -0.205560 -0.183795 0.001968 0.037820 0.048389 0.076252 0.080623 0.090699 0.092316 0.098955 0.101455 0.108764 0.114794 0.117404 0.120670 0.123447 0.126576 0.133594 0.139276 0.142031 0.146820 0.151095 0.157396 0.158296 0.162142 0.174659 0.175268 0.177775 0.181211 0.184299 0.185889 0.189619 0.193312 0.197412 0.203759 0.208898 0.213243 0.216812 0.217965 0.220562 0.228695 0.230579 0.236901 0.238299 0.243172 0.247183 0.250216 0.259908 0.267096 0.279682 0.284742 0.288746 0.295586 0.297531 0.305538 0.316246 0.327095 0.329813 0.343316 0.345015 0.352441 0.356601 0.365245 0.366411 0.373220 0.374232 0.376733 0.391041 0.396345 0.399278 0.403038 0.408638 0.411609 0.419823 0.434137 0.440404 0.451163 0.459674 0.462387 0.469088 0.478624 0.487039 0.496467 0.504154 0.509559 0.517008 0.523692 0.536925 0.542700 0.551766 0.560666 0.569213 0.571064 0.583910 0.596498 0.612104 0.623901 0.637995 0.647348 0.669189 0.679104 0.692964 0.714920 0.744895 0.758428 0.768845 0.792835 0.810716 0.816100 0.844557 0.855462 0.859389 0.878911 0.884950 0.897464 0.919551 0.920856 0.930298 0.950228 0.959476 0.974896 0.992929 1.000174 1.005355 1.016081 1.027411 1.035259 1.043987 1.064705 1.071443 1.082422 1.097001 1.101775 1.114695 1.132003 1.140504 1.148099 1.155273 1.165900 1.180766 1.186809 1.191939 1.204346 1.211827 1.237958 1.247471 1.274502 1.284147 1.295955 1.309749 1.320735 1.340089 1.382705 1.426204 1.440752 1.467480 1.517658 1.533073 1.556171 1.584367 1.726484 1.793120 22.411714 22.498033 22.557164 22.594361 22.623260 22.625539 22.635299 22.642649 22.664143 22.668025 22.698322 22.707610 22.713730 22.718605 22.741419 22.747299 22.769669 22.819778 41.517906 41.554936</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="256">29.117983 29.118698 15.960761 15.959375 15.958656 15.955878 15.957579 15.956857 15.957555 15.955081 15.956624 15.954615 15.956821 15.957586 15.956942 15.955994 15.956567 15.956839 15.957028 15.956817 2.524724 2.509051 1.323112 1.419212 1.430488 1.365448 1.385924 1.500813 1.457275 1.465381 1.544182 1.450078 1.435156 1.364847 1.400630 1.347937 1.472099 1.447950 1.362805 1.332415 1.236831 1.022450 1.135839 1.050214 1.145962 1.051816 1.177742 1.160082 1.101114 1.112791 1.103241 1.195584 1.202467 1.170065 1.229498 1.195955 1.184411 1.223641 1.563025 1.334597 1.282288 1.415200 1.342319 1.381579 1.293266 1.404922 1.450445 1.413436 1.639350 1.589947 1.410414 1.567859 1.452621 2.177768 2.099666 1.228403 1.435571 1.377065 1.362294 1.206257 1.097257 1.106917 1.175552 1.517154 1.129866 1.192797 1.201697 1.355487 1.213636 1.307360 1.303814 1.124845 1.404950 1.189962 1.181569 1.038912 1.227465 1.162362 1.285021 1.149061 1.275780 1.417431 1.174739 1.302355 1.351586 1.320090 1.309968 1.245033 1.490567 1.477113 1.329014 1.306057 1.366512 1.486512 1.482391 1.535750 1.404019 1.459745 1.600753 1.583692 1.458984 1.401844 1.466737 1.375981 1.546729 1.395286 1.468348 1.746704 1.641728 1.758121 1.947864 1.493615 1.554582 1.640905 1.825249 1.637954 1.840063 1.961817 1.812249 1.817731 1.876760 1.789342 1.802204 1.932172 1.819442 1.878416 2.272824 2.044881 2.116660 2.323214 2.243808 2.173910 2.165527 2.317932 1.987300 1.925985 2.197438 1.969113 2.290643 2.592011 2.219933 2.207869 2.355146 2.137318 2.152483 2.202770 1.944133 2.109605 1.985273 1.940974 1.947364 1.958197 2.350511 2.064473 2.356656 2.345331 2.153442 2.029717 2.199602 2.040677 2.155345 2.635807 2.236312 2.609144 2.949275 2.713435 2.622640 2.606493 2.898691 2.703355 2.760909 2.940061 2.962391 2.995640 2.896714 2.939373 2.960705 3.023647 2.983829 2.926548 2.952909 2.783141 2.817224 2.774602 2.774892 3.010089 2.773489 2.748330 2.812681 2.720255 2.949197 2.731444 2.779866 2.851304 2.776448 2.688180 2.810820 2.787933 2.825635 2.821601 2.917181 2.816799 2.990990 2.807915 2.872252 2.789745 2.869185 2.971194 2.986081 3.103316 3.003965 3.024991 3.251143 3.168562 4.752934 4.967614 57.419143 57.418466 57.413380 57.413350 57.412725 57.411636 57.402086 57.402711 57.402371 57.387413 57.390634 57.387008 57.382140 57.378043 57.390431 57.389053 57.400975 57.403266 105.850407 105.845764</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.475011847571D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6949.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-26T16:06:52.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.423301 -0.429351 -0.193060 0.316358 -0.076653 -0.193713 -0.479997 -0.171395 -0.522034 -0.543648 -0.507664 -0.522352 0.214743 -0.784274 -0.544126 0.228997 -0.539524 -0.549513 -0.459904 -0.125603 0.212913 0.202227 0.207099 0.200431 0.228504 0.212867 0.215384 0.233454 0.224712 0.233543 0.248273 0.219194 0.207110 0.222136 0.190495 0.215818 0.234448 0.214173 0.210162 0.211599 0.242646 0.205277 0.208660 0.328808 0.209549 0.224127 0.206501 0.335903</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-9.89590 -9.89161 -9.89123 -9.89026 -9.88986 -9.88927 -9.88682 -9.88574 -9.88400 -9.88392 -9.88228 -9.88119 -9.88095 -9.88056 -9.87890 -0.91788 -0.91538 -0.77586 -0.75408 -0.71794 -0.70062 -0.68168 -0.66476 -0.65424 -0.63524 -0.60848 -0.58789 -0.56200 -0.55093 -0.53343 -0.52655 -0.49796 -0.49441 -0.46190 -0.45393 -0.44415 -0.42732 -0.41835 -0.41638 -0.40009 -0.39055 -0.38679 -0.38137 -0.37642 -0.37094 -0.36360 -0.35970 -0.35097 -0.34643 -0.33080 -0.32780 -0.32441 -0.31580 -0.31194 -0.30870 -0.30486 -0.29950 -0.29690 -0.29236 -0.28453 -0.28076 -0.27119 -0.26813 -0.25971 -0.25644 -0.24961 -0.24039 -0.23702 -0.20880 -0.20556 -0.18379</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="180">0.00197 0.03782 0.04839 0.07625 0.08062 0.09070 0.09232 0.09895 0.10146 0.10876 0.11479 0.11740 0.12067 0.12345 0.12658 0.13359 0.13928 0.14203 0.14682 0.15110 0.15740 0.15830 0.16214 0.17466 0.17527 0.17778 0.18121 0.18430 0.18589 0.18962 0.19331 0.19741 0.20376 0.20890 0.21324 0.21681 0.21796 0.22056 0.22870 0.23058 0.23690 0.23830 0.24317 0.24718 0.25022 0.25991 0.26710 0.27968 0.28474 0.28875 0.29559 0.29753 0.30554 0.31625 0.32709 0.32981 0.34332 0.34501 0.35244 0.35660 0.36524 0.36641 0.37322 0.37423 0.37673 0.39104 0.39635 0.39928 0.40304 0.40864 0.41161 0.41982 0.43414 0.44040 0.45116 0.45967 0.46239 0.46909 0.47862 0.48704 0.49647 0.50415 0.50956 0.51701 0.52369 0.53692 0.54270 0.55177 0.56067 0.56921 0.57106 0.58391 0.59650 0.61210 0.62390 0.63800 0.64735 0.66919 0.67910 0.69296 0.71492 0.74490 0.75843 0.76885 0.79284 0.81072 0.81610 0.84456 0.85546 0.85939 0.87891 0.88495 0.89746 0.91955 0.92086 0.93030 0.95023 0.95948 0.97490 0.99293 1.00017 1.00536 1.01608 1.02741 1.03526 1.04399 1.06470 1.07144 1.08242 1.09700 1.10177 1.11469 1.13200 1.14050 1.14810 1.15527 1.16590 1.18077 1.18681 1.19194 1.20435 1.21183 1.23796 1.24747 1.27450 1.28415 1.29596 1.30975 1.32073 1.34009 1.38271 1.42620 1.44075 1.46748 1.51766 1.53307 1.55617 1.58437 1.72648 1.79312 22.41171 22.49803 22.55716 22.59436 22.62326 22.62554 22.63530 22.64265 22.66414 22.66803 22.69832 22.70761 22.71373 22.71860 22.74142 22.74730 22.76967 22.81978 41.51791 41.55494</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="256">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="256">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="256">-18.75092 -18.74848 -9.94418 -9.93664 -9.90007 -9.89590 -9.89161 -9.89123 -9.89026 -9.88986 -9.88927 -9.88682 -9.88574 -9.88400 -9.88392 -9.88228 -9.88119 -9.88095 -9.88056 -9.87890 -0.91788 -0.91538 -0.77586 -0.75408 -0.71794 -0.70062 -0.68168 -0.66476 -0.65424 -0.63524 -0.60848 -0.58789 -0.56200 -0.55093 -0.53343 -0.52655 -0.49796 -0.49441 -0.46190 -0.45393 -0.44415 -0.42732 -0.41835 -0.41638 -0.40009 -0.39055 -0.38679 -0.38137 -0.37642 -0.37094 -0.36360 -0.35970 -0.35097 -0.34643 -0.33080 -0.32780 -0.32441 -0.31580 -0.31194 -0.30870 -0.30486 -0.29950 -0.29690 -0.29236 -0.28453 -0.28076 -0.27119 -0.26813 -0.25971 -0.25644 -0.24961 -0.24039 -0.23702 -0.20880 -0.20556 -0.18379 0.00197 0.03782 0.04839 0.07625 0.08062 0.09070 0.09232 0.09895 0.10146 0.10876 0.11479 0.11740 0.12067 0.12345 0.12658 0.13359 0.13928 0.14203 0.14682 0.15110 0.15740 0.15830 0.16214 0.17466 0.17527 0.17778 0.18121 0.18430 0.18589 0.18962 0.19331 0.19741 0.20376 0.20890 0.21324 0.21681 0.21796 0.22056 0.22870 0.23058 0.23690 0.23830 0.24317 0.24718 0.25022 0.25991 0.26710 0.27968 0.28474 0.28875 0.29559 0.29753 0.30554 0.31625 0.32709 0.32981 0.34332 0.34501 0.35244 0.35660 0.36524 0.36641 0.37322 0.37423 0.37673 0.39104 0.39635 0.39928 0.40304 0.40864 0.41161 0.41982 0.43414 0.44040 0.45116 0.45967 0.46239 0.46909 0.47862 0.48704 0.49647 0.50415 0.50956 0.51701 0.52369 0.53692 0.54270 0.55177 0.56067 0.56921 0.57106 0.58391 0.59650 0.61210 0.62390 0.63800 0.64735 0.66919 0.67910 0.69296 0.71492 0.74490 0.75843 0.76885 0.79284 0.81072 0.81610 0.84456 0.85546 0.85939 0.87891 0.88495 0.89746 0.91955 0.92086 0.93030 0.95023 0.95948 0.97490 0.99293 1.00017 1.00536 1.01608 1.02741 1.03526 1.04399 1.06470 1.07144 1.08242 1.09700 1.10177 1.11469 1.13200 1.14050 1.14810 1.15527 1.16590 1.18077 1.18681 1.19194 1.20435 1.21183 1.23796 1.24747 1.27450 1.28415 1.29596 1.30975 1.32073 1.34009 1.38271 1.42620 1.44075 1.46748 1.51766 1.53307 1.55617 1.58437 1.72648 1.79312 22.41171 22.49803 22.55716 22.59436 22.62326 22.62554 22.63530 22.64265 22.66414 22.66803 22.69832 22.70761 22.71373 22.71860 22.74142 22.74730 22.76967 22.81978 41.51791 41.55494</array>
                        <matrix cols="256"
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.41388322e-01 -1.16706647e+00 -2.07133016e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.1219 -2.9664 -0.5265</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2149</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-124.9926 -125.3534 -117.0782</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.0838 -5.3462 1.9494</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.5179 -2.8787 5.3965 1.0838 -5.3462 1.9494</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-80.7655 -5.5029 -10.0311 -4.2824 -76.0108 -28.8630 3.6946 3.5965 6.4534 -20.9227</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6921.1319 -1208.8478 -872.0571 -0.3006 -89.5390 -20.0082 -11.6363 38.5475 -26.0737 -1450.0889 -1129.9405 -343.1717 15.9336 -17.7981 42.4225</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-852.0049209</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.459E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.399E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-1.871976,-2.1402243,4.0122002,0.8057476,-3.9748022,1.4493071</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C18H28O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.4413883 -1.1670665 -0.207133</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.83922601"
                        y3="1.33944524"
                        z3="-0.56783096">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000022382 0.000040202 -0.000037863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000014255 0.000003126 -0.000027842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000023231 -0.000019113 0.000006076</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000029410 0.000024257 -0.000002284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000024139 0.000009159 0.000007489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000009877 0.000004093 0.000011065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000016629 -0.000007104 -0.000002904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000043657 -0.000076380 0.000014298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000006807 -0.000000467 -0.000027926</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000019394 -0.000003697 -0.000000644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000001741 -0.000006607 -0.000020356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000001028 -0.000004872 -0.000011767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000011071 0.000002065 -0.000009588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000010898 0.000007222 0.000005885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000005545 0.000003106 -0.000009906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004353 -0.000013207 -0.000000495</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000013834 0.000013499 0.000023320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000019017 0.000015076 -0.000024105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000006149 -0.000004016 0.000011299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000010232 -0.000027441 0.000046013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000000856 0.000004840 -0.000003362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000000032 -0.000004574 -0.000006275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000000248 -0.000011236 0.000000801</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000839 -0.000000666 0.000006595</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001453 0.000002566 -0.000000221</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000005017 0.000019958 -0.000004339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002803 -0.000007734 -0.000004637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000011161 -0.000012213 0.000003726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000003532 0.000001145 0.000008888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000006617 0.000008714 0.000003523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000010387 -0.000011068 0.000005721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000567 -0.000006604 -0.000003668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000007947 0.000004193 -0.000009898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000002238 0.000004391 -0.000000579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000004606 0.000002009 -0.000005500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000003502 0.000005166 -0.000012472</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000000041 0.000004928 -0.000005480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000003707 0.000001966 -0.000005232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">0.000002206 0.000008557 0.000000723</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000001592 -0.000008350 0.000002924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000001109 -0.000003249 0.000007569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000000074 0.000007332 0.000014378</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000003717 0.000004720 0.000010548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000003184 -0.000001903 0.000010610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000002383 0.000000537 0.000004112</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000008937 -0.000000095 0.000018151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000004952 0.000012896 -0.000004737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000004703 0.000014872 0.000018369</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.62972284"
                        y3="1.03117894"
                        z3="-1.25328597"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.02940195"
                        y3="-0.94816475"
                        z3="0.46142457"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.64871522"
                        y3="0.00537335"
                        z3="-0.62019075"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.47760749"
                        y3="-1.03568513"
                        z3="0.51739518"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.20523899"
                        y3="0.35887728"
                        z3="0.41961449"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.89865953"
                        y3="1.36792533"
                        z3="-0.63872225"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.10317987"
                        y3="0.17158541"
                        z3="-0.06258039"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.65667126"
                        y3="-0.47141731"
                        z3="1.8188101"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.36909018"
                        y3="1.19746894"
                        z3="-0.76076788"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.96026993"
                        y3="0.30617475"
                        z3="1.4659875"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.14391378"
                        y3="-2.00274635"
                        z3="-0.51946665"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.72988067"
                        y3="0.2582008"
                        z3="0.35151486"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.69976172"
                        y3="-0.60718902"
                        z3="-2.04032208"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.64429036"
                        y3="-2.21061481"
                        z3="-0.22405265"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.38086055"
                        y3="-0.90565597"
                        z3="0.05479365"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.49533688"
                        y3="1.55078792"
                        z3="0.61577209"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.90143101"
                        y3="-1.00703885"
                        z3="0.01647497"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.96052195"
                        y3="1.31110986"
                        z3="1.03627258"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.64494762"
                        y3="0.34483194"
                        z3="0.0591834"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.41078407"
                        y3="-1.9724279"
                        z3="0.25511605"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.22240151"
                        y3="-1.45341938"
                        z3="1.51740803"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.04246166"
                        y3="0.92621462"
                        z3="1.34563235"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.28431006"
                        y3="1.98964687"
                        z3="-1.46961714"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.12376727"
                        y3="1.92913303"
                        z3="0.2893701"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.66581884"
                        y3="-0.75754214"
                        z3="-0.31524851"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.85484739"
                        y3="-1.33874932"
                        z3="2.47414734"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.94912233"
                        y3="0.18020937"
                        z3="2.36402779"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.11079929"
                        y3="2.19456422"
                        z3="-0.77172262"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.10077071"
                        y3="0.71580586"
                        z3="-1.72127444"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.87615679"
                        y3="1.37969621"
                        z3="1.71273353"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.85006729"
                        y3="-0.07868312"
                        z3="1.99263859"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.38658131"
                        y3="-2.97547305"
                        z3="-0.49591518"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.02920356"
                        y3="-1.59969154"
                        z3="-1.54343782"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.32536486"
                        y3="0.01514182"
                        z3="-2.71377008"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.1339068"
                        y3="-1.62539024"
                        z3="-2.02008417"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.70319185"
                        y3="-0.67673284"
                        z3="-2.50764955"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.76355764"
                        y3="-2.89368855"
                        z3="0.64656717"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.1281562"
                        y3="-2.73070743"
                        z3="-1.07752316"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.97340094"
                        y3="2.13970339"
                        z3="1.39680626"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.49603323"
                        y3="2.17321972"
                        z3="-0.3013528"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.21378867"
                        y3="-1.57076591"
                        z3="-0.89110845"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.2465926"
                        y3="-1.62889759"
                        z3="0.87210066"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.98731536"
                        y3="1.22959601"
                        z3="-1.54148658"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.00147139"
                        y3="0.868087"
                        z3="2.05056635"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.51899202"
                        y3="2.26459959"
                        z3="1.05898595"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.70088539"
                        y3="0.17290276"
                        z3="0.36255872"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.92752569"
                        y3="0.39340097"
                        z3="-1.94979217"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a44" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a48" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" 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 a15" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.19139999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h12,14-17,19-20H,2-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,19,12,17,9,11,10,7,18,16,20,13,6,5,3,8,4,2,1/CRV:11.3,13.3/rA:48OOCCCCCCCCCCC3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s1s4;s3;s6s7;s8s9;s5;s6;s4;s12;s13s15;s13;s16;s17;s2s18s19;s3;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s17;s17;s18;s18;s1;s19;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000021093</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Apr-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C18H28O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.83923"
                        y3="1.33944"
                        z3="-0.56783"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.62972"
                        y3="1.03118"
                        z3="-1.25329"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.0294"
                        y3="-0.94817"
                        z3="0.46143"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.64872"
                        y3="0.00537"
                        z3="-0.62019"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.47761"
                        y3="-1.03568"
                        z3="0.5174"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.20524"
                        y3="0.35888"
                        z3="0.41961"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.89866"
                        y3="1.36793"
                        z3="-0.63872"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.10318"
                        y3="0.17159"
                        z3="-0.06258"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.65667"
                        y3="-0.47142"
                        z3="1.81881"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.36909"
                        y3="1.19747"
                        z3="-0.76077"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.96027"
                        y3="0.30618"
                        z3="1.46599"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.14391"
                        y3="-2.00275"
                        z3="-0.51947"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.72988"
                        y3="0.2582"
                        z3="0.35152"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.69976"
                        y3="-0.60719"
                        z3="-2.04032"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.64429"
                        y3="-2.21062"
                        z3="-0.22405"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.38086"
                        y3="-0.90566"
                        z3="0.05479"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.49534"
                        y3="1.55079"
                        z3="0.61577"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.90143"
                        y3="-1.00704"
                        z3="0.01648"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.96052"
                        y3="1.31111"
                        z3="1.03627"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.64495"
                        y3="0.34483"
                        z3="0.05918"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.41078"
                        y3="-1.97243"
                        z3="0.25512"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.2224"
                        y3="-1.45342"
                        z3="1.51741"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.04246"
                        y3="0.92622"
                        z3="1.34563"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.28431"
                        y3="1.98965"
                        z3="-1.46962"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.12377"
                        y3="1.92913"
                        z3="0.28937"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.66582"
                        y3="-0.75754"
                        z3="-0.31525"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.85485"
                        y3="-1.33875"
                        z3="2.47415"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.94912"
                        y3="0.18021"
                        z3="2.36403"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.1108"
                        y3="2.19456"
                        z3="-0.77172"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.10077"
                        y3="0.71581"
                        z3="-1.72127"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.87616"
                        y3="1.3797"
                        z3="1.71273"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.85007"
                        y3="-0.07868"
                        z3="1.99264"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.38658"
                        y3="-2.97547"
                        z3="-0.49592"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.0292"
                        y3="-1.59969"
                        z3="-1.54344"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.32537"
                        y3="0.01514"
                        z3="-2.71377"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.13391"
                        y3="-1.62539"
                        z3="-2.02008"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.70319"
                        y3="-0.67673"
                        z3="-2.50765"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.76356"
                        y3="-2.89369"
                        z3="0.64657"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.12816"
                        y3="-2.73071"
                        z3="-1.07752"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.9734"
                        y3="2.1397"
                        z3="1.39681"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.49603"
                        y3="2.17322"
                        z3="-0.30135"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.21379"
                        y3="-1.57077"
                        z3="-0.89111"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.24659"
                        y3="-1.6289"
                        z3="0.8721"/>
                  <atom elementType="H"
                        id="a44"
                        x3="4.98732"
                        y3="1.2296"
                        z3="-1.54149"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.00147"
                        y3="0.86809"
                        z3="2.05057"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-4.51899"
                        y3="2.2646"
                        z3="1.05899"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-5.70089"
                        y3="0.1729"
                        z3="0.36256"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-4.92753"
                        y3="0.3934"
                        z3="-1.94979"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a44" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a48" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" 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 a15" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
               </bondArray>
               <formula concise="C 18 H 28 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.19139999999987</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/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h12,14-17,19-20H,2-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,19,12,17,9,11,10,7,18,16,20,13,6,5,3,8,4,2,1/CRV:11.3,13.3/rA:48OOCCCCCCCCCCC3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s1s4;s3;s6s7;s8s9;s5;s6;s4;s12;s13s15;s13;s16;s17;s2s18s19;s3;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s17;s17;s18;s18;s1;s19;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20785.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=000021093-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000021093</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000270 0.000050 0.037424 0.011350</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">-3.965785e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1695.7157704797</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">256</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">592</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">256</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">76</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">76</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.839226"
                                 y3="1.339445"
                                 z3="-0.567831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.629723"
                                 y3="1.031179"
                                 z3="-1.253286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.029402"
                                 y3="-0.948165"
                                 z3="0.461425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 id="a25"
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                                 id="a44"
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                                 y3="1.229596"
                                 z3="-1.541487">
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                           </atom>
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                                 id="a45"
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                                 y3="0.868087"
                                 z3="2.050566">
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                           </atom>
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                                 id="a46"
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                           </atom>
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                                 id="a47"
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
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                                 y3="0.393401"
                                 z3="-1.949792">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a44" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a48" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" 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 a15" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 28 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.19139999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h12,14-17,19-20H,2-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,19,12,17,9,11,10,7,18,16,20,13,6,5,3,8,4,2,1/CRV:11.3,13.3/rA:48OOCCCCCCCCCCC3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s1s4;s3;s6s7;s8s9;s5;s6;s4;s12;s13s15;s13;s16;s17;s2s18s19;s3;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s17;s17;s18;s18;s1;s19;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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1.112264 2.175884 2.164128 3.507937 3.495594 2.749896 2.181429 3.904969 3.009842 2.669715 4.704265 2.686340 4.090228 4.913043 6.050880 6.390069 7.210088 7.429094 0.000000 5.784754 6.114989 2.153051 3.547450 1.113399 2.161584 3.926668 4.494156 2.642127 3.498401 4.131643 2.141216 2.846113 4.417110 2.662813 3.035830 4.150218 4.411128 5.036960 5.389919 2.579102 0.000000 5.180834 5.347402 2.871072 3.391897 2.173564 1.113884 2.752860 4.363709 3.001893 2.148764 3.968394 3.477376 2.139091 4.569164 3.892139 3.300683 2.713524 4.588946 4.033327 4.895382 3.898757 2.392602 0.000000 2.786320 6.983503 3.524860 2.188986 4.045371 3.525118 1.107091 2.931449 4.124226 2.190452 3.776334 4.768465 4.735837 2.691071 5.884516 5.698283 5.233208 7.032211 6.762974 7.284042 4.323047 5.002848 3.752652 0.000000 2.907962 6.985394 2.883982 2.191740 3.398821 2.811928 1.107692 2.670378 2.895827 2.171869 2.718670 4.610452 4.200771 3.491728 5.621332 5.327544 4.646053 6.708099 6.161038 6.955465 3.912254 4.070003 2.540347 1.767335 0.000000 2.119250 9.512441 2.755042 2.178012 4.279226 5.051101 3.504199 1.115205 2.944953 4.741565 2.191369 4.972501 6.510091 2.619898 6.475895 7.057944 7.581381 8.577299 8.973277 9.383273 2.624204 4.856628 5.193168 3.814603 3.747775 0.000000 4.512661 8.690748 2.210196 3.379953 3.093864 4.057976 4.234422 3.205375 1.104991 4.803755 2.223538 4.288961 5.298636 4.575988 5.318145 5.783898 6.358258 7.197046 7.452415 8.056887 2.350072 2.803260 3.783268 5.192014 3.998347 3.376115 0.000000 4.276953 7.555813 2.213497 3.070108 2.655901 2.907566 3.229508 3.244760 1.105669 3.646323 2.206141 4.178593 4.194205 4.536712 5.032575 5.025974 4.968712 6.414790 6.161636 6.987215 3.048686 2.523305 2.286702 4.252441 2.719088 3.929166 1.771919 0.000000 5.027479 4.691060 3.997232 3.525682 3.527401 2.190422 2.176912 4.727890 4.634351 1.106622 5.014675 4.205014 2.762715 4.166343 4.696503 3.930353 2.832951 5.023983 4.343928 4.966933 4.977610 4.319598 2.472932 2.503117 2.487902 5.633771 5.640481 4.258384 0.000000 4.916535 4.764037 3.354488 2.865156 2.867292 2.191904 2.197631 4.366546 4.524856 1.107504 5.022168 2.982404 2.803060 2.933745 3.721673 3.455728 3.591484 4.691011 4.944952 5.082273 4.058187 3.899922 3.074668 2.540442 3.099575 4.998732 5.422886 4.515856 1.770066 0.000000 2.475904 9.014917 3.224161 2.972863 4.337400 4.401366 3.072455 2.159354 2.219238 4.295455 1.104720 5.708293 5.876932 4.406478 6.864169 6.864537 6.467498 8.310516 7.866120 8.741533 3.938109 4.627593 3.877838 3.610177 2.323514 3.050257 3.002127 2.361444 4.767846 5.146523 0.000000 2.926980 10.081381 3.325172 3.417586 4.712813 5.312437 4.210408 2.201000 2.235049 5.411928 1.103275 5.912067 6.789882 4.600859 7.185787 7.531630 7.648915 9.019744 8.970654 9.699120 3.543354 4.850879 4.953938 4.779991 3.790140 2.412705 2.408427 2.936058 6.117151 6.081133 1.775871 0.000000 6.200785 6.464532 2.779449 3.744080 2.190402 3.508039 4.601291 4.889260 4.096530 4.181375 5.233501 1.108232 3.956538 3.653049 2.187088 3.499451 5.479812 4.745980 6.294418 6.053829 2.380661 2.529243 4.328150 5.403877 5.262095 4.823250 4.194338 4.536423 5.201225 3.899838 6.001897 5.874266 0.000000 5.769917 5.307584 2.946493 3.255744 2.195904 2.778588 3.652659 4.733599 4.448780 2.931778 5.348353 1.106403 3.151970 2.946050 2.173133 2.926828 4.546375 4.216481 5.530184 5.258770 3.054058 3.074651 3.838238 4.270966 4.521844 4.925536 4.952457 4.727590 3.872800 2.325951 5.893323 6.214869 1.778470 0.000000 2.941192 8.151611 3.562211 2.200233 4.433327 4.733013 2.858554 2.767360 4.607404 3.735194 4.237709 4.574138 5.916972 1.110048 5.987500 6.408887 6.879290 7.792668 8.296174 8.445345 3.687977 5.448662 5.299646 2.555461 3.758464 2.854253 5.382276 5.263585 4.508730 3.445865 4.664688 4.948111 4.743323 3.902627 0.000000 3.715831 8.241316 2.799366 2.203293 3.720549 4.586866 3.520502 2.828503 4.036894 4.147122 4.070199 3.624687 5.729645 1.107079 5.138033 5.935975 6.980274 7.350232 8.264095 8.289494 2.412442 4.584788 5.234096 3.754107 4.357590 2.450791 4.512001 4.887161 5.165130 3.843228 4.849269 4.630276 3.419593 3.198925 1.791424 0.000000 4.202687 6.678039 2.999249 2.218509 3.283565 3.644650 2.776999 3.529583 4.435035 2.888608 4.674431 3.020428 4.564528 1.102898 4.332810 4.826802 5.687289 6.155657 6.970550 6.923230 3.132473 4.358563 4.491687 2.919725 3.845873 3.686504 5.155858 4.952583 3.814230 2.263914 5.173231 5.523865 3.326372 2.186951 1.775562 1.784549 0.000000 7.936683 5.218135 4.266836 5.429308 2.914050 3.613731 5.764127 6.657132 5.174938 4.823521 6.608539 2.185557 3.165849 5.689348 1.113011 2.164147 4.504423 2.920097 4.760132 4.374408 4.292678 2.603225 4.282764 6.686587 6.204716 6.842887 5.204570 5.116885 5.534752 4.702217 7.155761 7.312743 2.436196 3.078723 6.756501 5.718809 5.184818 0.000000 8.085192 4.521119 4.778191 5.523928 3.493832 3.935042 5.762515 6.948594 6.032222 4.665527 7.263679 2.185994 3.336816 5.361446 1.110420 2.162594 4.618795 2.704139 4.915484 4.133435 4.790917 3.726963 4.894522 6.473433 6.454561 7.115654 6.275526 6.077985 5.331185 4.154634 7.793120 8.071848 2.592698 2.429377 6.321225 5.458888 4.576385 1.769740 0.000000 7.135271 3.912526 5.141235 5.476093 4.106567 2.693073 4.442057 6.551956 5.332317 3.321174 6.210883 4.917216 2.166099 6.418545 4.654113 3.352795 1.108716 3.940127 2.182934 3.485392 6.118346 4.212674 2.353482 5.134881 4.249416 7.443413 6.047501 4.490136 2.859163 4.006507 5.907178 7.199720 5.942805 5.138873 7.034736 7.206640 6.057592 5.093322 5.465084 0.000000 7.387301 2.600590 5.550174 5.591927 4.450837 3.009879 4.480585 6.900230 6.167621 3.061386 6.949331 4.797784 2.163452 6.144182 4.466481 3.101545 1.108395 3.491447 2.162685 2.844437 6.447706 4.883676 3.272849 4.924451 4.663806 7.738326 6.976335 5.552995 2.431264 3.299034 6.729861 8.018644 5.903927 4.675776 6.660761 7.005690 5.533848 5.206596 4.978581 1.777080 0.000000 9.514774 2.659754 6.418287 7.046387 4.927412 4.637886 6.786872 8.537811 7.466957 5.355641 8.711719 4.109575 3.325512 7.074345 2.730695 2.167193 3.868832 1.113132 3.476227 2.181391 6.734993 5.049209 5.417896 7.432126 7.335355 8.935345 7.832266 7.186327 5.570143 4.953081 8.996246 9.627865 4.826260 4.235224 7.916820 7.434125 6.198642 3.180912 2.393758 4.901170 4.161241 0.000000 9.666259 3.426378 6.326149 7.241757 4.774493 4.526426 7.001976 8.592676 7.063361 5.653242 8.452799 4.348356 3.188415 7.601180 2.883042 2.161487 3.639094 1.112628 2.958452 2.171436 6.694726 4.518753 5.014861 7.824973 7.319880 9.033280 7.285684 6.624621 5.867351 5.578782 8.702722 9.295590 5.015081 4.860252 8.537909 7.926949 6.908638 2.795715 3.082660 4.432276 4.347132 1.764472 0.000000 0.990961 9.623401 4.183724 2.795811 5.450501 5.618424 3.220855 2.021942 4.429102 4.683861 3.309446 6.149965 7.046119 2.975822 7.586097 7.835651 7.794037 9.297289 9.312104 9.804358 4.485449 6.265764 5.734027 2.808750 3.470057 2.357061 5.221985 5.058150 5.245423 4.916769 3.441970 3.771005 6.320014 5.759370 2.368802 3.437313 3.918294 8.207518 8.156543 7.610087 7.643877 9.639779 9.963004 0.000000 9.232340 3.367007 6.495812 7.218185 5.102656 4.163013 6.503357 8.404515 6.795501 5.207100 8.002924 5.452293 2.901527 7.988637 4.495398 3.123403 2.189327 2.768327 1.107581 2.157189 7.239419 4.849201 4.105326 7.291134 6.461128 9.130261 7.215168 5.998416 4.986199 5.574796 7.901449 8.902216 6.364945 5.897941 8.781170 8.584943 7.463711 4.596784 5.123043 2.481426 3.082408 3.827078 2.771967 9.686682 0.000000 9.543516 2.623012 7.318497 7.700634 6.012587 4.759101 6.698694 8.943180 7.717076 5.323873 8.712001 6.312136 3.507890 8.364406 5.471531 3.953546 2.191152 3.488815 1.105237 2.168174 8.162133 6.042734 4.762384 7.263219 6.695603 9.766402 8.328284 6.919850 4.773737 5.609886 8.466934 9.702677 7.344435 6.470206 8.990422 9.120283 7.751639 5.862632 5.935812 2.570944 2.439515 4.313473 3.907487 9.909771 1.789220 0.000000 10.645205 2.120137 7.811780 8.408905 6.297493 5.499088 7.757817 9.813279 8.507911 6.257491 9.724877 6.032524 3.971935 8.772300 4.741438 3.504364 3.498317 2.179466 2.185925 1.112025 8.391255 6.250114 5.875368 8.391708 8.019656 10.430422 8.941166 7.907499 6.051675 6.188402 9.746746 10.679094 6.906989 6.240423 9.537394 9.325470 7.986259 4.998719 4.823814 4.339597 3.835769 2.612186 2.370883 10.907778 2.494124 2.501415 0.000000 9.909302 0.990236 7.484158 7.701807 6.111036 5.283490 7.018933 9.228457 8.512950 5.487663 9.521979 5.538077 3.941983 7.693172 4.531966 3.491621 3.719840 2.623034 3.270148 2.029332 8.019324 6.477189 5.987027 7.401969 7.555994 9.799422 9.117944 8.120516 5.275689 5.043802 9.586016 10.553054 6.457771 5.303876 8.296804 8.310665 6.739645 5.249451 4.284551 4.793344 3.434715 2.342687 3.537859 9.958414 4.133494 3.566655 2.448197 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C18H28O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="4.825448"
                                 y3="-1.28739"
                                 z3="0.582016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.641357"
                                 y3="-0.969314"
                                 z3="1.292161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.005985"
                                 y3="0.944912"
                                 z3="-0.538294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.631968"
                                 y3="0.042826"
                                 z3="0.582894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.45377"
                                 y3="1.026363"
                                 z3="-0.591722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.225321"
                                 y3="-0.363834"
                                 z3="-0.427916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.88527"
                                 y3="-1.319139"
                                 z3="0.666359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.084555"
                                 y3="-0.145301"
                                 z3="0.027354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.628888"
                                 y3="0.408436"
                                 z3="-1.875243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.355803"
                                 y3="-1.14671"
                                 z3="0.786906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.935772"
                                 y3="-0.349449"
                                 z3="-1.492924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.165863"
                                 y3="2.03811"
                                 z3="0.402764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.749912"
                                 y3="-0.263549"
                                 z3="-0.358114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.687302"
                                 y3="0.719327"
                                 z3="1.973539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.667919"
                                 y3="2.229031"
                                 z3="0.104465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.402478"
                                 y3="0.911131"
                                 z3="-0.111809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.513326"
                                 y3="-1.568492"
                                 z3="-0.560254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.923119"
                                 y3="1.010779"
                                 z3="-0.071805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.980775"
                                 y3="-1.351395"
                                 z3="-0.9851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.663553"
                                 y3="-0.343282"
                                 z3="-0.050027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.385739"
                                 y3="1.978327"
                                 z3="-0.380267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.193509"
                                 y3="1.397709"
                                 z3="-1.608591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.019985"
                                 y3="-0.972068"
                                 z3="-1.328257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.275779"
                                 y3="-1.901651"
                                 z3="1.5230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.10796"
                                 y3="-1.921394"
                                 z3="-0.236238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.64598"
                                 y3="0.795582"
                                 z3="0.235256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.82232"
                                 y3="1.245566"
                                 z3="-2.570083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.920702"
                                 y3="-0.268832"
                                 z3="-2.387381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.121641"
                                 y3="-2.143341"
                                 z3="0.845094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.090225"
                                 y3="-0.622542"
                                 z3="1.725672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.853238"
                                 y3="-1.433248"
                                 z3="-1.690347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.822498"
                                 y3="0.013078"
                                 z3="-2.040194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.362194"
                                 y3="3.009939"
                                 z3="0.332887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.046033"
                                 y3="1.682204"
                                 z3="1.443484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.317124"
                                 y3="0.129593"
                                 z3="2.671926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.118914"
                                 y3="1.73652"
                                 z3="1.90531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.692471"
                                 y3="0.807803"
                                 z3="2.441371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.792358"
                                 y3="2.871618"
                                 z3="-0.795752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.149569"
                                 y3="2.786252"
                                 z3="0.93546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.993148"
                                 y3="-2.191092"
                                 z3="-1.315923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.508807"
                                 y3="-2.148654"
                                 z3="0.384167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.233148"
                                 y3="1.614426"
                                 z3="0.810553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.273241"
                                 y3="1.592394"
                                 z3="-0.953326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.97722"
                                 y3="-1.133133"
                                 z3="1.549059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.026902"
                                 y3="-0.954958"
                                 z3="-2.018273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-4.537041"
                                 y3="-2.306168"
                                 z3="-0.962197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-5.721122"
                                 y3="-0.187641"
                                 z3="-0.356498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-4.937864"
                                 y3="-0.301241"
                                 z3="1.96024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a44" order="S"/>
                           <bond atomRefs2="a2 a20" order="S"/>
                           <bond atomRefs2="a2 a48" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a25" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" 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 a15" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a37" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a45" order="S"/>
                           <bond atomRefs2="a19 a46" order="S"/>
                           <bond atomRefs2="a20 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 18 H 28 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">248.19139999999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h12,14-17,19-20H,2-10H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,19,12,17,9,11,10,7,18,16,20,13,6,5,3,8,4,2,1/CRV:11.3,13.3/rA:48OOCCCCCCCCCCC3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s1s4;s3;s6s7;s8s9;s5;s6;s4;s12;s13s15;s13;s16;s17;s2s18s19;s3;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s17;s17;s18;s18;s1;s19;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7949900 0.1774809 0.1704542</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= 15576 NPrTT= 77532 LenC2= 14076 LenP2D= 45270.</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= 256 RedAO= T EigKep= 8.96D-04 NBF= 256</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256</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= 250 250 250 250 251 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-851.547279053457</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.650879927029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103600873572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.987326281203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.336446354174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-851.995698055338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008371774135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.004033216159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008335160820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.005085373708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001052157550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.005156029679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070655971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.005163295312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007265633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.004871263275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000292032038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.004877298338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006035064</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.004877193555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000104783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.004877366750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000173195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.004877368388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.004877368751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.004877368790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-852.004877368774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-852.004877369</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.475014414774e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.374680310523e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.979458221197e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      218758 IEndB=      218758 NGot=   402653184 MDV=   402516859</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402516859 LenY=   402450882</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652444 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 820000000 NMat= 147 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 2.09D+02 7.16D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 147 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">147 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 2.36D+01 1.83D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">145 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 4.07D-02 2.10D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 1.16D-05 2.54D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 2.16D-08 1.49D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 1.34D-11 5.67D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 8.27D-16 2.04D-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 654 with 147 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 187.52 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">221.913 -8.924 178.157 0.532 3.125 162.479</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">305.416 -27.612 331.014 -1.870 6.448 286.265</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">PT8657.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-04-26T16:43:29.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="76">-18.75092 -18.74847 -9.94417 -9.93664 -9.90006 -9.89590 -9.89160 -9.89124 -9.89026 -9.88986 -9.88927 -9.88683 -9.88574 -9.88400 -9.88391 -9.88228 -9.88119 -9.88094 -9.88056 -9.87890 -0.91788 -0.91537 -0.77586 -0.75408 -0.71794 -0.70062 -0.68168 -0.66476 -0.65424 -0.63524 -0.60848 -0.58790 -0.56200 -0.55093 -0.53343 -0.52655 -0.49796 -0.49441 -0.46190 -0.45392 -0.44415 -0.42732 -0.41834 -0.41638 -0.40009 -0.39055 -0.38679 -0.38137 -0.37642 -0.37094 -0.36360 -0.35970 -0.35097 -0.34643 -0.33080 -0.32781 -0.32442 -0.31580 -0.31194 -0.30870 -0.30486 -0.29950 -0.29690 -0.29236 -0.28453 -0.28076 -0.27119 -0.26813 -0.25971 -0.25644 -0.24961 -0.24040 -0.23702 -0.20879 -0.20556 -0.18380</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="180">0.00196 0.03782 0.04839 0.07626 0.08062 0.09071 0.09232 0.09896 0.10145 0.10876 0.11479 0.11740 0.12067 0.12345 0.12657 0.13359 0.13928 0.14203 0.14682 0.15110 0.15740 0.15830 0.16215 0.17466 0.17527 0.17777 0.18121 0.18430 0.18588 0.18962 0.19331 0.19741 0.20376 0.20890 0.21324 0.21681 0.21797 0.22056 0.22869 0.23058 0.23690 0.23830 0.24317 0.24718 0.25022 0.25991 0.26709 0.27968 0.28474 0.28874 0.29559 0.29753 0.30554 0.31625 0.32709 0.32981 0.34332 0.34501 0.35244 0.35659 0.36525 0.36641 0.37322 0.37423 0.37673 0.39105 0.39635 0.39929 0.40303 0.40864 0.41162 0.41982 0.43413 0.44040 0.45116 0.45968 0.46239 0.46909 0.47864 0.48704 0.49647 0.50417 0.50956 0.51701 0.52371 0.53692 0.54270 0.55176 0.56067 0.56921 0.57109 0.58392 0.59647 0.61210 0.62389 0.63802 0.64737 0.66919 0.67911 0.69299 0.71493 0.74490 0.75843 0.76886 0.79282 0.81072 0.81609 0.84457 0.85547 0.85939 0.87891 0.88495 0.89747 0.91955 0.92086 0.93030 0.95022 0.95947 0.97490 0.99292 1.00018 1.00536 1.01609 1.02741 1.03526 1.04400 1.06471 1.07144 1.08242 1.09700 1.10177 1.11470 1.13201 1.14051 1.14810 1.15527 1.16590 1.18076 1.18681 1.19193 1.20435 1.21183 1.23795 1.24747 1.27451 1.28415 1.29595 1.30975 1.32073 1.34009 1.38270 1.42621 1.44075 1.46748 1.51765 1.53307 1.55619 1.58437 1.72648 1.79311 22.41171 22.49804 22.55716 22.59436 22.62326 22.62554 22.63530 22.64265 22.66414 22.66802 22.69832 22.70761 22.71373 22.71860 22.74142 22.74730 22.76966 22.81977 41.51792 41.55494</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">-0.442789 -0.453407 -0.190596 0.322839 -0.073848 -0.193909 -0.462529 -0.156967 -0.490119 -0.521481 -0.495545 -0.505209 0.229552 -0.771863 -0.534199 0.223859 -0.527892 -0.555582 -0.448506 -0.096231 0.200293 0.195629 0.197605 0.198576 0.218571 0.199580 0.211425 0.221708 0.221561 0.219216 0.240594 0.218060 0.199108 0.212854 0.190604 0.210944 0.228645 0.209682 0.204949 0.206663 0.243659 0.202953 0.211720 0.327165 0.199358 0.223152 0.200186 0.329963</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.115624 -0.123445 0.009697 0.322839 0.121781 0.003696 -0.045382 0.042613 -0.056986 -0.080704 -0.036892 -0.093247 0.229552 -0.141671 -0.119568 0.223859 -0.077569 -0.140908 -0.025997 0.103955</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00022</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.43255112e-01 1.17427321e+00 1.55714872e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.21912930e+02 -8.92372043e+00 1.78157398e+02 5.31814472e-01 3.12492892e+00 1.62479265e+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">-17.4058 -12.8674 -9.3444 -1.4492 -0.0863 -0.0019 36.3158 55.9939 64.7974</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="138">36.0572 55.9715 64.7642 91.0860 114.1348 140.7840 155.7351 179.5546 182.2032 202.5076 233.4551 245.7715 249.4691 262.8622 265.7889 275.3976 308.2734 339.5106 350.1274 356.0075 368.8287 378.3208 415.4494 449.1552 465.3361 499.1748 502.8940 530.9028 548.0203 561.1858 615.1975 622.8064 652.7587 679.8539 685.3253 757.8198 788.7143 802.0454 821.4818 829.0472 838.2590 854.8996 889.0327 906.0190 913.0539 922.0060 943.7234 963.7526 972.3882 982.8973 987.9414 1004.1414 1014.5277 1024.8412 1038.8844 1044.2041 1055.2090 1060.8978 1066.2252 1077.2080 1088.5840 1112.6327 1122.5301 1130.4069 1136.0635 1142.2052 1147.8619 1160.7182 1177.7179 1183.9575 1193.2157 1205.7866 1217.2475 1219.5669 1227.7692 1233.6061 1246.0027 1251.0227 1261.6938 1267.3653 1281.6681 1289.1714 1301.6126 1309.4673 1316.3866 1321.6144 1323.1228 1327.4114 1335.0377 1336.5298 1341.7752 1355.1141 1359.3507 1367.6587 1369.7993 1373.9276 1382.3554 1387.8170 1446.0291 1449.1385 1455.0960 1456.9686 1459.5992 1464.6579 1466.5523 1473.1393 1478.0372 1485.8122 1489.1776 1692.8190 2913.7621 2914.1162 2922.4298 2930.2693 2934.7249 2942.8287 2947.7277 2954.3001 2964.5414 2967.4715 2973.2603 2979.0483 2984.8122 2987.2962 2993.0230 2995.0329 3016.2015 3018.6983 3030.8773 3035.9290 3039.5161 3043.0413 3044.9187 3059.2695 3079.9839 3086.8686 3550.7057 3563.9899</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">4.1576 3.5517 3.4431 3.4104 2.1866 3.0126 3.3523 2.6529 2.3638 1.1670 2.9620 2.4144 2.1529 2.0153 1.3748 1.2742 2.4374 3.3665 2.4038 2.3817 2.6688 2.0854 2.8143 2.9845 3.2978 3.1761 4.3520 3.4319 2.9864 3.4117 2.8506 3.2202 3.1013 2.8092 3.0064 3.1382 1.9913 1.9113 1.8272 2.0052 2.2712 1.9333 2.4655 1.8774 2.5166 2.1963 2.0831 1.9026 2.1158 2.2232 2.9055 1.9318 1.9675 2.2390 2.2267 2.2317 1.7119 2.6338 1.9994 2.0593 1.7096 1.3211 2.0856 1.4715 2.3575 2.0759 1.8969 1.1744 1.5082 1.8504 1.6760 1.5699 1.2903 1.2192 1.2942 1.3923 1.4665 1.2421 1.4469 1.3358 1.3773 1.3077 1.3574 1.3680 1.4945 1.5630 1.4057 1.4835 1.5323 1.4429 1.4468 1.4977 1.5101 1.9303 1.5883 1.4941 1.6967 1.2447 1.0878 1.0853 1.0690 1.0912 1.0933 1.0957 1.0856 1.0753 1.0733 1.0584 1.0920 7.3291 1.0813 1.0843 1.0619 1.0645 1.0827 1.0838 1.0827 1.0422 1.0958 1.0594 1.0757 1.0614 1.0659 1.0747 1.0603 1.0688 1.0939 1.0623 1.0978 1.1002 1.0964 1.1016 1.1027 1.1019 1.1036 1.0946 1.0658 1.0661</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="138">0.0032 0.0066 0.0085 0.0167 0.0168 0.0352 0.0479 0.0504 0.0462 0.0282 0.0951 0.0859 0.0789 0.0820 0.0572 0.0569 0.1365 0.2286 0.1736 0.1779 0.2139 0.1759 0.2862 0.3547 0.4207 0.4663 0.6485 0.5699 0.5284 0.6330 0.6356 0.7359 0.7786 0.7650 0.8319 1.0618 0.7298 0.7244 0.7265 0.8120 0.9403 0.8325 1.1481 0.9080 1.2361 1.1000 1.0931 1.0412 1.1787 1.2655 1.6708 1.1476 1.1931 1.3855 1.4160 1.4337 1.1231 1.7466 1.3392 1.4079 1.1936 0.9636 1.5484 1.1079 1.7927 1.5957 1.4726 0.9323 1.2325 1.5282 1.4060 1.3449 1.1264 1.0684 1.1494 1.2483 1.3415 1.1454 1.3571 1.2642 1.3330 1.2805 1.3550 1.3821 1.5259 1.6085 1.4499 1.5401 1.6091 1.5186 1.5347 1.6204 1.6440 2.1273 1.7559 1.6617 1.9102 1.4124 1.3401 1.3428 1.3335 1.3648 1.3723 1.3848 1.3756 1.3749 1.3814 1.3767 1.4268 12.3743 5.4087 5.4253 5.3436 5.3853 5.4942 5.5299 5.5428 5.3591 5.6739 5.4964 5.6030 5.5501 5.5948 5.6508 5.5963 5.6487 5.8634 5.7034 5.9416 5.9744 5.9678 6.0104 6.0235 6.0762 6.1679 6.1455 7.9170 7.9782</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="138">0.2612 0.3076 0.2184 0.4311 0.4574 0.8680 0.3151 0.3224 1.9175 0.5411 4.8504 30.2229 18.4040 77.0540 103.0603 107.1798 20.2527 7.9928 2.1210 7.2495 3.1580 0.5527 1.3199 6.8514 3.3023 0.6761 4.6645 6.1170 1.9825 1.6717 0.5405 0.4468 0.3343 1.2352 0.0224 4.1948 1.1530 6.0664 3.3009 13.2123 4.6372 5.0660 9.8750 2.1752 0.3128 32.7840 5.3250 8.1390 7.3399 7.6243 80.5940 9.1960 3.7884 3.2635 3.0889 26.6675 5.4789 12.7940 4.1855 0.7875 7.6526 8.2102 0.3417 5.1406 6.7880 4.1215 7.5713 6.9989 7.9761 1.5421 20.5530 0.4372 9.6989 4.6606 1.8492 18.7645 1.9549 11.0720 1.2551 2.1792 15.6406 1.7761 2.2379 1.1361 13.6688 7.1238 6.6482 4.2941 0.9900 0.7100 7.8340 0.3938 2.3294 1.1514 5.7393 5.5220 5.1379 14.1421 7.7394 5.0974 1.3811 7.0635 11.3636 3.1418 10.3269 0.6157 16.6467 7.9851 17.6394 0.5224 30.0805 35.0247 10.8784 66.3543 36.3492 47.6251 131.2501 48.6494 30.4435 41.3568 36.0990 12.6907 37.5057 62.6228 37.2794 44.8501 42.4261 37.3688 33.0669 66.5389 14.4090 50.0594 29.8099 40.0351 53.7172 42.8138 2.6503 1.6330</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="48">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     <property dictRef="cc:force">
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                        y3="1.031179"
                        z3="-1.253286"/>
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                        y3="-0.948165"
                        z3="0.461425"/>
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                        z3="-0.620191"/>
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                        z3="0.517395"/>
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                        y3="1.367925"
                        z3="-0.638722"/>
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                        y3="0.171585"
                        z3="-0.06258"/>
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                        x3="2.656671"
                        y3="-0.471417"
                        z3="1.81881"/>
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                        x3="0.36909"
                        y3="1.197469"
                        z3="-0.760768"/>
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                        x3="3.96027"
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                        z3="1.465988"/>
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                        x3="-0.143914"
                        y3="-2.002746"
                        z3="-0.519467"/>
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                        z3="0.351515"/>
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                        z3="-2.040322"/>
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                        y3="-2.210615"
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                        y3="-1.453419"
                        z3="1.517408"/>
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                        z3="-1.469617"/>
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                        z3="-0.771723"/>
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                        z3="-1.721274"/>
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                        z3="1.712734"/>
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                        z3="-1.543438"/>
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                        x3="3.325365"
                        y3="0.015142"
                        z3="-2.71377"/>
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                        id="a36"
                        x3="3.133907"
                        y3="-1.62539"
                        z3="-2.020084"/>
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                        id="a37"
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                        z3="-2.50765"/>
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                        x3="-1.763558"
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                        id="a39"
                        x3="-2.128156"
                        y3="-2.730707"
                        z3="-1.077523"/>
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                        id="a40"
                        x3="-1.973401"
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                        z3="1.396806"/>
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                        id="a41"
                        x3="-2.496033"
                        y3="2.17322"
                        z3="-0.301353"/>
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                        id="a42"
                        x3="-4.213789"
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                        z3="-0.891108"/>
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                        id="a43"
                        x3="-4.246593"
                        y3="-1.628898"
                        z3="0.872101"/>
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                        id="a44"
                        x3="4.987315"
                        y3="1.229596"
                        z3="-1.541487"/>
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                        x3="-4.001471"
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                        z3="2.050566"/>
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                        id="a46"
                        x3="-4.518992"
                        y3="2.2646"
                        z3="1.058986"/>
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                        id="a47"
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                        id="a48"
                        x3="-4.927526"
                        y3="0.393401"
                        z3="-1.949792"/>
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               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a44" order="S"/>
                  <bond atomRefs2="a2 a20" order="S"/>
                  <bond atomRefs2="a2 a48" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a25" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" 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 a15" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a37" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a45" order="S"/>
                  <bond atomRefs2="a19 a46" order="S"/>
                  <bond atomRefs2="a20 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">248.19139999999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C18H28O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h12,14-17,19-20H,2-10H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,19,12,17,9,11,10,7,18,16,20,13,6,5,3,8,4,2,1/CRV:11.3,13.3/rA:48OOCCCCCCCCCCC3CCC3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s5;s4;s1s4;s3;s6s7;s8s9;s5;s6;s4;s12;s13s15;s13;s16;s17;s2s18s19;s3;s5;s6;s7;s7;s8;s9;s9;s10;s10;s11;s11;s12;s12;s14;s14;s14;s15;s15;s17;s17;s18;s18;s1;s19;s19;s20;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
