<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000152470</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.6460"
                        y3="-1.0315"
                        z3="-0.6234"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.7996"
                        y3="-0.5174"
                        z3="1.4224"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.6513"
                        y3="2.3720"
                        z3="-1.1837"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.8669"
                        y3="2.8160"
                        z3="-0.3606"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.5954"
                        y3="-0.3150"
                        z3="1.3641"/>
                  <atom elementType="C" id="a6" x3="3.1637" y3="0.7166" z3="0.3429"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.5616"
                        y3="2.0902"
                        z3="-0.3175"/>
                  <atom elementType="C" id="a8" x3="2.3066" y3="1.7288" z3="0.5812"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.3580"
                        y3="-1.7661"
                        z3="0.9267"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.1446"
                        y3="0.8760"
                        z3="-0.3487"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.3665"
                        y3="0.4164"
                        z3="0.3980"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.8084"
                        y3="0.5839"
                        z3="-1.0137"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.0499"
                        y3="3.2513"
                        z3="0.5047"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.8994"
                        y3="-2.1059"
                        z3="0.7925"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.4728"
                        y3="-0.0511"
                        z3="-0.5432"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.2619"
                        y3="-2.6272"
                        z3="-0.2729"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.0222"
                        y3="-2.9494"
                        z3="-1.5319"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.2048"
                        y3="-2.9439"
                        z3="-0.3407"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.6881"
                        y3="-0.5439"
                        z3="0.2037"/>
                  <atom elementType="H"
                        id="a20"
                        x3="0.3933"
                        y3="3.1694"
                        z3="-1.8922"/>
                  <atom elementType="H"
                        id="a21"
                        x3="0.9161"
                        y3="1.4993"
                        z3="-1.7943"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.6400"
                        y3="3.7158"
                        z3="0.2241"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.6764"
                        y3="3.1210"
                        z3="-1.0311"/>
                  <atom elementType="H"
                        id="a24"
                        x3="3.0869"
                        y3="-0.1345"
                        z3="2.3201"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.6666"
                        y3="-0.1778"
                        z3="1.5602"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.8720"
                        y3="1.7899"
                        z3="1.5785"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.9445"
                        y3="-1.9749"
                        z3="0.0304"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.7705"
                        y3="-2.4219"
                        z3="1.7046"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.6999"
                        y3="0.1156"
                        z3="-0.9887"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.0673"
                        y3="-0.4171"
                        z3="1.0464"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.7549"
                        y3="1.1858"
                        z3="1.0712"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.8929"
                        y3="0.4754"
                        z3="-0.9010"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.4288"
                        y3="-0.3000"
                        z3="-1.5336"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.6508"
                        y3="1.4316"
                        z3="-1.6821"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.4354"
                        y3="3.3737"
                        z3="1.4019"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.9997"
                        y3="4.1775"
                        z3="-0.0784"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.0906"
                        y3="3.1472"
                        z3="0.8196"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.3021"
                        y3="-1.9069"
                        z3="1.6818"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.1071"
                        y3="-0.8723"
                        z3="-1.1709"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.7873"
                        y3="0.7751"
                        z3="-1.1911"/>
                  <atom elementType="H"
                        id="a41"
                        x3="1.6556"
                        y3="-3.8917"
                        z3="-1.9558"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.0952"
                        y3="-3.0905"
                        z3="-1.3957"/>
                  <atom elementType="H"
                        id="a43"
                        x3="1.8615"
                        y3="-2.1643"
                        z3="-2.2778"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.6737"
                        y3="-2.4122"
                        z3="-1.1745"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.3577"
                        y3="-4.0187"
                        z3="-0.4819"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.7226"
                        y3="-2.6505"
                        z3="0.5782"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.4290"
                        y3="-1.3529"
                        z3="-0.1276"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
               </bondArray>
               <formula concise="C 17 H 28 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.1806999999999</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/C17H28O2/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-17(18)19/h8,10,12,18H,5-7,9,11,13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,12,13,9,4,11,14,5,8,3,10,15,16,6,7,19,1,2/E:(1,2)/CRV:8.3,10.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:47OO1CCCC3C3C3CC3CCCC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s4s6;s5;s7;s10;s6;s7;s9;s11;s14;s16;s16;s1s2s15;s3;s3;s4;s4;s5;s5;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s17;s17;s17;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9330.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=000152470.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">000152470</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 16 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="47">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 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="47">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="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 3 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">19 47 19 4 7 20 21 8 22 23 6 9 24 25 8 12 10 13 26 14 27 28 11 29 15 30 31 32 33 34 35 36 37 16 38 19 39 40 17 18 41 42 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.3563 0.9809 1.2241 1.5337 1.5169 1.0974 1.0975 1.5041 1.0968 1.0945 1.5144 1.5341 1.0978 1.0976 1.3476 1.5078 1.3473 1.5042 1.0896 1.5037 1.0913 1.0979 1.5039 1.0888 1.5259 1.0976 1.0936 1.0957 1.0935 1.091 1.0943 1.0956 1.0923 1.3466 1.0896 1.5092 1.0964 1.096 1.5056 1.502 1.0964 1.0908 1.0948 1.0944 1.0948 1.0948</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">19 4 4 4 7 7 20 3 3 3 8 8 22 6 6 6 9 9 24 5 5 8 3 3 10 4 4 6 5 5 5 14 14 27 7 7 11 10 10 10 15 15 30 6 6 6 32 32 33 7 7 7 35 35 36 9 9 16 11 11 11 19 19 39 14 14 17 16 16 16 41 41 42 16 16 16 44 44 45 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">47 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 8 12 12 10 13 13 6 26 26 14 27 28 27 28 28 11 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 16 38 38 19 39 40 39 40 40 17 18 18 41 42 43 42 43 43 44 45 46 45 46 46 2 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">111.9214 112.4004 108.8113 109.7268 108.4012 111.2785 105.9803 111.0071 111.0769 109.7617 108.6428 111.6421 104.5351 114.0774 110.0715 108.2722 109.3995 108.6754 106.0172 125.0105 115.1414 119.8113 120.0146 115.3604 124.6004 128.1803 114.5811 117.2367 112.9123 109.3897 107.7495 113.8779 107.0205 105.4099 127.9876 117.7918 114.2199 112.1131 107.6921 112.2825 109.2306 109.7399 105.5111 109.8379 110.5165 114.902 108.2073 106.4356 106.6577 110.6214 110.2895 113.161 108.4247 108.0178 106.1206 128.1221 114.6858 117.1895 112.2478 109.9246 109.9812 107.8998 107.9163 108.7765 120.356 125.4245 114.2189 109.7782 114.8352 110.0065 105.428 107.6885 108.7979 110.5066 110.4386 111.5582 108.594 107.8553 107.7766 123.409 112.6021 123.9872</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="101">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="101">47 47 7 7 7 20 20 20 21 21 21 4 4 20 20 21 21 3 3 22 22 23 23 9 9 24 24 25 25 6 6 6 24 24 24 25 25 25 5 5 12 12 5 5 5 8 8 8 3 3 13 13 3 3 3 10 10 10 5 5 27 27 28 28 7 7 7 29 29 29 10 10 10 30 30 30 31 31 31 9 9 38 38 11 11 39 39 40 40 14 14 14 18 18 18 14 14 14 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="101">1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="101">19 19 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 17 17 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="101">2 15 8 22 23 8 22 23 8 22 23 10 13 10 13 10 13 6 26 6 26 6 26 8 12 8 12 8 12 14 27 28 14 27 28 14 27 28 4 26 4 26 32 33 34 32 33 34 11 29 11 29 35 36 37 35 36 37 16 38 16 38 16 38 15 30 31 15 30 31 19 39 40 19 39 40 19 39 40 17 18 17 18 1 2 1 2 1 2 41 42 43 41 42 43 44 45 46 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="101">0.1702 179.7181 62.786 -58.2098 -173.3138 -177.1407 61.8635 -53.2405 -61.6018 177.4025 62.2985 -122.1217 59.6025 117.5677 -60.7081 1.4044 -176.8715 87.67 -92.8485 -149.9109 29.5706 -35.1508 144.3306 124.9552 -57.2651 1.5469 179.3266 -113.9213 63.8584 -66.0337 61.8925 175.9993 57.7376 -174.3362 -60.2294 173.0669 -59.0069 55.0999 177.6899 -1.7797 0.0064 -179.4632 -48.6003 70.7185 -168.5406 129.3039 -111.3773 9.3636 -178.1043 1.5803 0.0028 179.6875 -79.6151 40.3289 159.0232 102.1987 -137.8573 -19.163 125.8808 -54.7326 0.3407 179.7273 -115.7261 63.6605 120.6693 -119.1464 -3.4204 -59.0248 61.1595 176.8855 178.6343 58.5352 -61.207 59.3492 -60.7499 179.5079 -55.8703 -175.9694 64.2883 0.2938 -179.9947 -179.0796 0.632 -176.5011 3.0437 -55.2328 124.312 62.1487 -118.3064 140.4312 21.8805 -101.2385 -39.311 -157.8617 79.0192 122.8916 -116.9304 2.9082 -57.3813 62.7966 -177.3648</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="101">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">239</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</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">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 14535 NPrTT= 72114 LenC2= 12914 LenP2D= 40298.</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= 246 RedAO= T EigKep= 1.54D-03 NBF= 246</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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 21 out of a maximum of 239</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="135">0.00021 0.00109 0.00145 0.00266 0.00344 0.00366 0.00535 0.00590 0.00662 0.00702 0.00721 0.00730 0.00799 0.01301 0.01416 0.01493 0.01588 0.01683 0.02252 0.02311 0.02825 0.02946 0.03109 0.03719 0.03978 0.04120 0.04158 0.04228 0.04972 0.05029 0.05272 0.05444 0.05454 0.05525 0.05550 0.06021 0.06881 0.06910 0.06935 0.07067 0.07202 0.07252 0.07265 0.07293 0.09114 0.09267 0.09383 0.09460 0.09583 0.09601 0.12697 0.12838 0.12920 0.13046 0.13106 0.13433 0.15480 0.15872 0.15968 0.15993 0.15993 0.15999 0.16001 0.16004 0.16010 0.16017 0.16029 0.16032 0.16065 0.16104 0.16142 0.16281 0.21342 0.21637 0.21932 0.22008 0.22061 0.22169 0.22378 0.22875 0.23854 0.24532 0.24911 0.25011 0.25120 0.25221 0.26316 0.27414 0.28299 0.29290 0.29870 0.30606 0.30818 0.31385 0.31522 0.31688 0.31897 0.31998 0.32047 0.32522 0.33101 0.33589 0.33919 0.33952 0.33962 0.33992 0.34012 0.34028 0.34060 0.34095 0.34109 0.34154 0.34183 0.34236 0.34256 0.34285 0.34309 0.34323 0.34358 0.34453 0.34473 0.34558 0.34713 0.34718 0.34827 0.34853 0.35178 0.35408 0.37719 0.47103 0.51155 0.55870 0.56208 0.58788 0.90285</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.01637173D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00200065 0.00000206 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000155 0.00000003 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="229">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="229">2.65786 1.88221 2.36312 2.96269 2.88426 2.09966 2.09050 2.86269 2.09502 2.09006 2.88310 2.95276 2.09288 2.09978 2.57977 2.87061 2.57913 2.87079 2.08021 2.86352 2.08854 2.09980 2.86247 2.08304 2.92252 2.09591 2.08574 2.09366 2.09440 2.08352 2.09415 2.09326 2.08284 2.57814 2.08348 2.86425 2.09477 2.09062 2.87150 2.87598 2.09481 2.08297 2.09468 2.09628 2.09487 2.08727 1.90290 1.99657 1.88136 1.88672 1.90638 1.91432 1.87452 1.96438 1.90117 1.88386 1.91422 1.94082 1.85574 1.99685 1.90996 1.91186 1.89679 1.87847 1.86526 2.09855 2.01454 2.17007 2.09430 2.01530 2.17351 2.23114 2.00515 2.04560 1.96916 1.91532 1.87220 1.94331 1.90834 1.85031 2.24168 2.04141 1.99991 1.94400 1.92023 1.95309 1.88962 1.90847 1.84486 1.93291 1.93468 1.96968 1.86406 1.88425 1.87391 1.93859 1.92984 1.97288 1.85907 1.87344 1.88523 2.24249 1.99335 2.04735 1.97265 1.93370 1.93845 1.88013 1.89180 1.84136 2.17778 2.10866 1.99673 1.93055 1.97489 1.93111 1.87834 1.85811 1.88613 1.93831 1.93973 1.94908 1.85810 1.89087 1.88431 2.12322 1.93676 2.22320 -0.00408 3.13490 1.08209 -1.04476 -3.05271 -3.07720 1.07914 -0.92882 -1.05596 3.10038 1.09242 -1.94390 1.18496 2.22917 -0.92515 0.17908 -2.97524 1.78616 -1.29863 -2.37759 0.82080 -0.33002 2.86837 2.07919 -1.05457 -0.05381 3.09562 -2.09337 1.05606 -1.09065 1.08733 3.08992 1.04951 -3.05570 -1.05310 3.06356 -1.04165 0.96095 -3.10182 -0.01816 0.03120 3.11486 -0.83794 1.22788 -2.95265 2.31185 -1.90551 0.19714 3.12472 0.00570 -0.00293 -3.12195 -1.16257 0.89756 3.01353 1.96565 -2.25741 -0.14144 2.33171 -0.81205 0.16908 -2.97468 -1.86967 1.26976 2.21621 -1.97148 0.07391 -0.94751 1.14799 -3.08981 3.06106 0.94903 -1.09147 0.94758 -1.16445 3.07823 -1.05442 3.11673 1.07624 -0.00391 3.13153 3.13991 -0.00783 3.07664 -0.06775 -1.06441 2.07438 0.92005 -2.22435 2.06191 -0.04709 -2.16657 -1.07388 3.10030 0.98083 2.11058 -2.10753 -0.00217 -1.03656 1.02852 3.13387</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000015 0.000003 0.009728 0.002000</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">-9.116204e-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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 3 3 3 3 4 4 4 5 5 5 5 6 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">19 47 19 4 7 20 21 8 22 23 6 9 24 25 8 12 10 13 26 14 27 28 11 29 15 30 31 32 33 34 35 36 37 16 38 19 39 40 17 18 41 42 43 44 45 46</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.4065 0.996 1.2505 1.5678 1.5263 1.1111 1.1062 1.5149 1.1086 1.106 1.5257 1.5625 1.1075 1.1112 1.3652 1.5191 1.3648 1.5192 1.1008 1.5153 1.1052 1.1112 1.5148 1.1023 1.5465 1.1091 1.1037 1.1079 1.1083 1.1026 1.1082 1.1077 1.1022 1.3643 1.1025 1.5157 1.1085 1.1063 1.5195 1.5219 1.1085 1.1023 1.1085 1.1093 1.1086 1.1045</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">19 4 4 4 7 7 20 3 3 3 8 8 22 6 6 6 9 9 24 5 5 8 3 3 10 4 4 6 5 5 5 14 14 27 7 7 11 10 10 10 15 15 30 6 6 6 32 32 33 7 7 7 35 35 36 9 9 16 11 11 11 19 19 39 14 14 17 16 16 16 41 41 42 16 16 16 44 44 45 1 1 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">47 7 20 21 20 21 21 8 22 23 22 23 23 9 24 25 24 25 25 8 12 12 10 13 13 6 26 26 14 27 28 27 28 28 11 29 29 15 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 16 38 38 19 39 40 39 40 40 17 18 18 41 42 43 42 43 43 44 45 46 45 46 46 2 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">109.0281 114.395 107.7942 108.1011 109.2273 109.6823 107.4021 112.5505 108.9292 107.9373 109.6765 111.2009 106.3259 114.411 109.4325 109.5413 108.678 107.6286 106.8716 120.238 115.4245 124.3358 119.9944 115.468 124.5332 127.8347 114.8868 117.204 112.8247 109.74 107.2692 111.3432 109.3397 106.015 128.4386 116.9639 114.5863 111.3832 110.0213 111.9039 108.267 109.347 105.7027 110.7478 110.8491 112.8545 106.8026 107.9597 107.3669 111.0731 110.5715 113.0376 106.5167 107.3404 108.0155 128.4851 114.2103 117.3045 113.0243 110.793 111.0649 107.7237 108.3923 105.5019 124.7774 120.8175 114.4043 110.6125 113.153 110.6446 107.6209 106.462 108.0672 111.0569 111.1382 111.6742 106.461 108.3389 107.9629 121.6514 110.9681 127.3803</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="100">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">47 47 7 7 7 20 20 20 21 21 21 4 4 20 20 21 21 3 3 22 22 23 23 9 9 24 24 25 25 6 6 6 24 24 24 25 25 25 5 5 12 12 5 5 5 8 8 8 3 3 13 13 3 3 3 10 10 10 5 5 27 27 28 28 7 7 7 29 29 29 10 10 10 30 30 30 31 31 31 9 9 38 38 11 11 39 39 40 40 14 14 14 18 18 18 14 14 14 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">19 19 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 8 8 8 8 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 17 17 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">2 15 8 22 23 8 22 23 8 22 23 10 13 10 13 10 13 6 26 6 26 6 26 8 12 8 12 8 12 14 27 28 14 27 28 14 27 28 4 26 4 26 32 33 34 32 33 34 11 29 11 29 35 36 37 35 36 37 16 38 16 38 16 38 15 30 31 15 30 31 19 39 40 19 39 40 19 39 40 17 18 17 18 1 2 1 2 1 2 41 42 43 41 42 43 44 45 46 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">-0.2335 179.6166 61.9993 -59.8601 -174.9075 -176.3106 61.83 -53.2174 -60.502 177.6387 62.5913 -111.3773 67.8934 127.7219 -53.0073 10.2603 -170.469 102.3396 -74.4062 -136.2257 47.0285 -18.909 164.3452 119.1289 -60.4223 -3.0828 177.366 -119.9412 60.5076 -62.4895 62.2992 177.0395 60.1326 -175.0787 -60.3385 175.5292 -59.6821 55.0581 -177.7213 -1.0406 1.7877 178.4685 -48.0103 70.3526 -169.1743 132.4593 -109.1779 11.2953 179.0331 0.3263 -0.1677 -178.8745 -66.6101 51.4265 172.6627 112.6232 -129.3401 -8.104 133.5974 -46.5269 9.6877 -170.4365 -107.124 72.7518 126.9795 -112.9577 4.2347 -54.2881 65.7747 -177.0329 175.3858 54.3753 -62.5366 54.2923 -66.7182 176.3699 -60.4138 178.5757 61.6638 -0.2238 179.4236 179.9036 -0.4489 176.2786 -3.8821 -60.9861 118.8533 52.7148 -127.4459 118.1385 -2.6983 -124.1352 -61.529 177.6341 56.1972 120.9274 -120.7523 -0.1243 -59.3905 58.9297</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.6460"
                                 y3="-1.0315"
                                 z3="-0.6234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.7996"
                                 y3="-0.5174"
                                 z3="1.4224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.6513"
                                 y3="2.3720"
                                 z3="-1.1837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.8669"
                                 y3="2.8160"
                                 z3="-0.3606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.5954"
                                 y3="-0.3150"
                                 z3="1.3641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="3.1637" y3="0.7166" z3="0.3429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.5616"
                                 y3="2.0902"
                                 z3="-0.3175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="2.3066" y3="1.7288" z3="0.5812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.3580"
                                 y3="-1.7661"
                                 z3="0.9267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.1446"
                                 y3="0.8760"
                                 z3="-0.3487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.3665"
                                 y3="0.4164"
                                 z3="0.3980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.8084"
                                 y3="0.5839"
                                 z3="-1.0137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.0499"
                                 y3="3.2513"
                                 z3="0.5047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.8994"
                                 y3="-2.1059"
                                 z3="0.7925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.4728"
                                 y3="-0.0511"
                                 z3="-0.5432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.2619"
                                 y3="-2.6272"
                                 z3="-0.2729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.0222"
                                 y3="-2.9494"
                                 z3="-1.5319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.2048"
                                 y3="-2.9439"
                                 z3="-0.3407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.6881"
                                 y3="-0.5439"
                                 z3="0.2037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.3933"
                                 y3="3.1694"
                                 z3="-1.8922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.9161"
                                 y3="1.4993"
                                 z3="-1.7943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.6400"
                                 y3="3.7158"
                                 z3="0.2241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.6764"
                                 y3="3.1210"
                                 z3="-1.0311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.0869"
                                 y3="-0.1345"
                                 z3="2.3201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.6666"
                                 y3="-0.1778"
                                 z3="1.5602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.8720"
                                 y3="1.7899"
                                 z3="1.5785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.9445"
                                 y3="-1.9749"
                                 z3="0.0304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.7705"
                                 y3="-2.4219"
                                 z3="1.7046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.6999"
                                 y3="0.1156"
                                 z3="-0.9887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.0673"
                                 y3="-0.4171"
                                 z3="1.0464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.7549"
                                 y3="1.1858"
                                 z3="1.0712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.8929"
                                 y3="0.4754"
                                 z3="-0.9010">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.4288"
                                 y3="-0.3000"
                                 z3="-1.5336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.6508"
                                 y3="1.4316"
                                 z3="-1.6821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.4354"
                                 y3="3.3737"
                                 z3="1.4019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.9997"
                                 y3="4.1775"
                                 z3="-0.0784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.0906"
                                 y3="3.1472"
                                 z3="0.8196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.3021"
                                 y3="-1.9069"
                                 z3="1.6818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.1071"
                                 y3="-0.8723"
                                 z3="-1.1709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.7873"
                                 y3="0.7751"
                                 z3="-1.1911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="1.6556"
                                 y3="-3.8917"
                                 z3="-1.9558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.0952"
                                 y3="-3.0905"
                                 z3="-1.3957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.8615"
                                 y3="-2.1643"
                                 z3="-2.2778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.6737"
                                 y3="-2.4122"
                                 z3="-1.1745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.3577"
                                 y3="-4.0187"
                                 z3="-0.4819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.7226"
                                 y3="-2.6505"
                                 z3="0.5782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.4290"
                                 y3="-1.3529"
                                 z3="-0.1276">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 28 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.1806999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H28O2/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-17(18)19/h8,10,12,18H,5-7,9,11,13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,12,13,9,4,11,14,5,8,3,10,15,16,6,7,19,1,2/E:(1,2)/CRV:8.3,10.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:47OO1CCCC3C3C3CC3CCCC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s4s6;s5;s7;s10;s6;s7;s9;s11;s14;s16;s16;s1s2s15;s3;s3;s4;s4;s5;s5;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s17;s17;s17;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 2.272881 0.000000 7.180093 6.697216 0.000000 8.444879 7.663737 1.533725 0.000000 9.479821 8.397642 4.730643 3.970575 0.000000 9.033294 8.130327 3.373872 2.565947 1.514402 0.000000 5.974086 5.271383 1.516852 2.535006 5.088557 4.025017 0.000000 8.503774 7.500074 2.503717 1.504103 2.539893 1.347574 3.027349 0.000000 9.165940 8.267491 5.376233 4.987601 1.534069 2.557807 5.637583 3.665943 0.000000 4.896593 4.293877 2.482035 3.582300 5.178780 4.366368 1.347273 3.674611 5.374081 0.000000 3.727572 2.800242 3.928519 4.924960 6.083794 5.538616 2.563437 4.857347 6.149206 1.503939 0.000000 9.599351 9.013607 3.632283 3.029560 2.550946 1.507850 4.674455 2.471822 3.080668 5.005972 6.336430 0.000000 6.382720 5.394953 2.553027 3.073427 5.919111 4.919889 1.504195 3.686455 6.691933 2.525730 3.127536 5.746620 0.000000 7.751914 6.913516 5.051209 5.055274 2.531890 3.125236 4.989577 3.862044 1.503658 4.411349 4.971472 3.760540 6.122156 0.000000 2.385459 2.416902 4.825956 6.063497 7.325769 6.739263 3.620938 6.150917 7.194558 2.513535 1.525881 7.323965 4.227811 5.904814 0.000000 7.098464 6.638304 5.118045 5.477421 3.670322 3.895774 5.057767 4.560222 2.564014 4.250811 4.783189 4.164686 6.364420 1.346565 5.396919 0.000000 7.956444 7.821730 5.506170 5.885227 4.219222 4.272874 5.792094 5.141170 3.037972 5.105122 5.857799 3.992900 7.213475 2.475764 6.290683 1.505639 0.000000 5.774413 5.487131 5.449986 6.121175 4.925340 5.021291 5.046782 5.384343 3.960689 3.933818 4.063280 5.385543 6.309469 2.532596 4.369110 1.502033 2.525573 0.000000 1.356252 1.224077 6.239915 7.387516 8.367514 7.953553 4.923224 7.364340 8.170448 3.857156 2.519872 8.657050 5.265989 6.795711 1.509194 6.322166 7.336679 5.114328 0.000000 7.465290 7.179504 1.097444 2.154574 5.744387 4.322848 2.134523 3.442928 6.410523 3.163418 4.521119 4.372583 2.799047 6.107761 5.209429 6.080886 6.342148 6.335402 6.633402 0.000000 7.130015 6.861739 1.097523 2.166383 4.521706 3.198742 2.171105 2.762094 4.901995 2.593212 4.093203 3.132522 3.495720 4.544874 4.819900 4.411603 4.591649 4.807431 6.290765 1.752752 0.000000 8.737329 7.798997 2.182940 1.096813 4.622828 3.366151 2.789794 2.126040 5.787607 4.018278 5.193103 4.005360 2.744095 5.855131 6.396797 6.373666 6.903224 6.933534 7.628257 2.516255 3.083965 0.000000 9.309770 8.668806 2.164559 1.094480 4.288081 2.811846 3.472235 2.162056 5.308607 4.483942 5.898138 2.778237 4.032489 5.590146 6.936348 5.968038 6.126054 6.749887 8.318178 2.440570 2.512179 1.733043 0.000000 9.259176 7.946657 4.948869 4.168933 1.097765 2.153971 5.021730 2.665432 2.162678 5.103841 5.808402 3.485812 5.645568 2.762270 7.157870 4.033339 4.888267 5.080145 8.068295 5.992888 4.930513 4.616443 4.690131 0.000000 10.575757 9.473292 5.491184 4.526658 1.097610 2.130840 6.000305 3.187972 2.153242 6.206806 7.153201 2.818094 6.749161 3.458949 8.407745 4.577313 4.922977 5.915680 9.459627 6.433032 5.303922 5.109363 4.643039 1.753504 0.000000 8.326403 7.061037 3.075500 2.193859 2.728860 2.084987 3.099581 1.089595 3.908731 3.694481 4.609226 3.453054 3.438929 3.974394 6.038028 4.828113 5.670812 5.514099 7.097296 4.016881 3.517666 2.365864 3.037910 2.393589 3.417889 0.000000 9.658941 8.973364 5.587016 5.236604 2.157752 2.819836 6.078734 4.086990 1.091299 5.845536 6.758858 2.766970 7.244457 2.186411 7.684163 2.777378 2.661892 4.277075 8.752118 6.539972 4.956894 6.142663 5.357523 3.060274 2.468053 4.567887 0.000000 9.799146 8.783699 6.407274 5.943428 2.141408 3.474567 6.573814 4.542394 1.097888 6.265013 6.886648 4.052829 7.540638 2.105421 7.945986 3.200895 3.716146 4.500972 8.793606 7.456882 5.980444 6.663503 6.277328 2.465431 2.420709 4.621630 1.741560 0.000000 5.090500 4.798086 2.637254 3.778245 4.916369 4.130589 2.090139 3.755801 4.865810 1.088837 2.188829 4.532626 3.490753 3.855398 2.813402 3.447315 4.135108 3.166318 4.214558 3.367060 2.274879 4.461777 4.520357 5.034934 5.948302 4.001058 5.194151 5.803210 0.000000 3.996600 2.759873 4.488119 5.283040 5.672524 5.398477 3.227059 4.894109 5.591781 2.114187 1.097573 6.306335 3.845218 4.318706 2.153187 4.208167 5.457489 3.431861 2.755869 5.249086 4.543439 5.612585 6.271909 5.316761 6.757711 4.546654 6.292912 6.207444 2.509021 0.000000 4.018277 2.684219 4.253686 5.105746 6.531807 5.981672 2.748998 5.114072 6.789856 2.169138 1.093631 6.912742 2.737561 5.707493 2.156754 5.699145 6.833498 5.054789 2.735266 4.756845 4.667506 5.141364 6.137075 6.117971 7.561560 4.693665 7.480324 7.483150 3.100249 1.744333 0.000000 10.649705 10.016406 4.654909 3.863563 2.727438 2.143734 5.718358 3.233709 3.274252 6.075930 7.374942 1.095725 6.708091 4.300244 8.389884 4.817136 4.513115 6.163773 9.698190 5.337276 4.202534 4.727304 3.453838 3.742873 2.556440 4.123308 2.787640 4.055031 5.605048 7.282397 7.929886 0.000000 9.149620 8.745957 3.869951 3.677624 2.902524 2.150583 4.807832 3.138111 2.864880 4.868568 6.150594 1.093468 6.068373 3.318295 6.976742 3.420626 2.999641 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7.893604 8.335825 4.173435 4.849257 3.654118 7.007492 6.463530 5.633735 1.776462 0.000000 5.673152 4.596884 3.483125 4.142991 6.679364 5.808849 2.179010 4.626452 7.337522 2.723635 2.776893 6.688026 1.092271 6.596658 3.741233 6.765834 7.720959 6.481052 4.555278 3.677514 4.311414 3.820380 5.113714 6.310908 7.567289 4.256805 7.954947 8.133301 3.794021 3.571584 2.086070 7.672565 6.919864 6.493494 1.769198 1.748709 0.000000 7.372677 6.263285 5.190724 5.176503 2.809680 3.484388 4.842250 3.929205 2.194704 4.225376 4.528189 4.444248 5.790034 1.089598 5.585185 2.083579 3.454449 2.727017 6.318627 6.274410 4.882055 5.818404 5.876079 2.595061 3.784763 3.741896 3.116733 2.521655 3.902574 3.738461 5.137789 5.023948 4.176575 5.289404 5.566146 6.739177 6.147986 0.000000 2.602136 3.117004 4.964999 6.245064 7.187511 6.643728 3.998033 6.256494 6.855386 2.753901 2.161176 7.068902 4.903446 5.517404 1.096409 4.793145 5.545664 3.661162 2.120597 5.395221 4.711608 6.747714 7.029570 7.148221 8.268715 6.279964 7.237673 7.613878 2.608401 2.490946 3.063794 8.117213 6.570926 7.158107 5.637889 5.579890 4.599102 5.352508 0.000000 2.653460 3.086372 4.717130 6.068359 7.888068 7.118496 3.591351 6.417648 7.873886 2.775551 2.161614 7.600177 4.062101 6.676330 1.096034 6.157366 6.909293 5.233397 2.120535 4.868432 4.796904 6.332937 6.878100 7.772421 8.941258 6.381863 8.296704 8.702082 3.163534 3.063682 2.520422 8.690216 7.303783 7.483141 4.971077 4.537085 3.542395 6.430293 1.782416 0.000000 7.954206 8.029181 6.390516 6.898011 5.251413 5.366080 6.586587 6.200822 3.965495 5.758025 6.346447 5.055007 8.024727 3.286590 6.560955 2.141521 1.096365 2.639690 7.490910 7.173324 5.443879 7.913676 7.146682 5.869284 5.934765 6.694676 3.585830 4.475672 4.747854 5.911517 7.375381 5.537533 4.027754 5.691507 8.272392 8.699841 8.442924 4.158909 5.693519 7.210336 0.000000 9.013573 8.768717 5.988030 6.121021 3.945896 4.185861 6.432290 5.268366 2.686381 5.899596 6.733935 3.762419 7.811005 2.680969 7.287203 2.199162 1.090774 3.467638 8.344040 6.836163 5.096432 7.146123 6.236270 4.748176 4.437394 5.844689 1.999909 3.242671 4.984728 6.305738 7.654803 4.023940 2.813751 4.565096 7.878933 8.445550 8.408863 3.753282 6.590863 7.896425 1.740138 0.000000 7.770639 7.795769 4.820753 5.336579 4.437314 4.106504 5.273989 4.850590 3.559058 4.690574 5.629911 3.597356 6.748872 3.071089 5.994098 2.143227 1.094794 2.937640 7.188936 5.545508 3.814383 6.394071 5.491149 5.173237 5.152185 5.523301 3.114891 4.423816 3.663399 5.434932 6.614387 4.248880 2.546739 4.060413 7.034585 7.296729 7.309242 4.007195 5.251807 6.459871 1.769178 1.777066 0.000000 5.189779 5.230412 4.964300 5.869511 5.391470 5.178565 4.584607 5.395605 4.592068 3.422857 3.652301 5.393672 5.919161 3.253268 3.715951 2.146079 2.772038 1.094438 4.637390 5.727813 4.267487 6.697886 6.469933 5.616250 6.402338 5.631806 4.792785 5.295302 2.534755 3.294684 4.724422 6.276948 4.628266 5.808077 6.338080 6.688188 6.073794 3.509639 2.879712 4.455745 2.867924 3.835835 2.775962 0.000000 6.075319 5.967909 6.507815 7.188650 5.722946 5.958491 6.114512 6.423584 4.567799 4.959339 4.947688 6.230821 7.369221 3.221397 5.044745 2.145474 2.812441 1.094765 5.594341 7.363541 5.813199 8.019460 7.777062 5.899448 6.645771 6.554132 4.790459 4.936860 4.179280 4.269655 5.936793 6.923971 5.410396 6.871268 7.629044 8.231201 7.486452 3.449092 4.234826 5.936804 2.498377 3.690407 3.404248 1.777749 0.000000 5.320232 4.678111 5.497035 6.121232 4.971652 5.147432 4.827260 5.324878 4.189858 3.670617 3.484359 5.790117 5.911326 2.686521 3.946900 2.159434 3.475024 1.094796 4.505908 6.420229 5.053210 6.799782 6.888633 4.886385 6.010162 5.239246 4.747456 4.637778 3.179151 2.648680 4.369267 6.594932 5.217152 6.395242 6.087031 6.865092 5.961797 2.422867 3.450679 4.925195 3.690199 4.320356 3.882100 1.769501 1.768880 0.000000 0.980920 2.399063 8.069751 9.287409 10.187787 9.824668 6.805688 9.290316 9.852292 5.739492 4.462128 10.456612 7.108669 8.412838 3.256766 7.797108 8.714566 6.427858 1.948069 8.373099 8.053783 9.535417 10.185303 9.900913 11.284585 9.038505 10.393332 10.417750 5.976669 4.612854 4.623973 11.494618 10.013074 10.572241 7.784816 7.750164 6.322168 7.959319 3.514893 3.554996 8.668828 9.764103 8.603146 5.944880 6.640234 5.894482 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4305709 0.1922194 0.1492762</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-9.89409 -9.89016 -9.88855 -9.88590 -9.88536 -9.88447 -9.88399 -9.88091 -9.87923 -9.87846 -9.87762 -9.87694 -9.87412 -9.87392 -1.03560 -0.94842 -0.75086 -0.74218 -0.72902 -0.71603 -0.68569 -0.66014 -0.63650 -0.62187 -0.61233 -0.60750 -0.58926 -0.55970 -0.53693 -0.51766 -0.46857 -0.45808 -0.45126 -0.44148 -0.43888 -0.42349 -0.41271 -0.40741 -0.40057 -0.39848 -0.38910 -0.38342 -0.37393 -0.37044 -0.36477 -0.36060 -0.34560 -0.34277 -0.33994 -0.33899 -0.33593 -0.32744 -0.32449 -0.31674 -0.31507 -0.30822 -0.30327 -0.29897 -0.29327 -0.28637 -0.27949 -0.27510 -0.27389 -0.26370 -0.23034 -0.19728 -0.19278 -0.19086</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.679909"
                                 y3="-1.17402"
                                 z3="-0.240163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.860656"
                                 y3="-0.514443"
                                 z3="1.829045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.5585"
                                 y3="2.423757"
                                 z3="-1.204085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.870518"
                                 y3="2.751582"
                                 z3="-0.410927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.432305"
                                 y3="-0.365666"
                                 z3="1.471577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.224163"
                                 y3="0.701258"
                                 z3="0.401055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.68224"
                                 y3="2.260585"
                                 z3="-0.330311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.255413"
                                 y3="1.650594"
                                 z3="0.555777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.21822"
                                 y3="-1.830999"
                                 z3="0.973111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.263912"
                                 y3="1.033515"
                                 z3="-0.193607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.475247"
                                 y3="0.652322"
                                 z3="0.632128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.145891"
                                 y3="0.605901"
                                 z3="-0.802636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.171763"
                                 y3="3.526514"
                                 z3="0.352054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.8023"
                                 y3="-2.089809"
                                 z3="0.499459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.5305"
                                 y3="-0.087287"
                                 z3="-0.222959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.389359"
                                 y3="-2.716982"
                                 z3="-0.639591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.316578"
                                 y3="-3.294966"
                                 z3="-1.695612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.092293"
                                 y3="-2.894436"
                                 z3="-0.938596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.709447"
                                 y3="-0.584316"
                                 z3="0.58968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.387711"
                                 y3="3.245362"
                                 z3="-1.932318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.729983"
                                 y3="1.497657"
                                 z3="-1.784352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.728256"
                                 y3="3.701522"
                                 z3="0.14265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.675507"
                                 y3="2.937763"
                                 z3="-1.146174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.745763"
                                 y3="-0.175626"
                                 z3="2.319581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.466477"
                                 y3="-0.294007"
                                 z3="1.871606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.636299"
                                 y3="1.594427"
                                 z3="1.464239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.955765"
                                 y3="-2.068735"
                                 z3="0.185078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.450703"
                                 y3="-2.506282"
                                 z3="1.824366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.793206"
                                 y3="0.194512"
                                 z3="-0.731729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.172562"
                                 y3="-0.015093"
                                 z3="1.464632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.941917"
                                 y3="1.531653"
                                 z3="1.108788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.198702"
                                 y3="0.479086"
                                 z3="-0.481716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.892234"
                                 y3="-0.275493"
                                 z3="-1.424854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.093539"
                                 y3="1.494287"
                                 z3="-1.453521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.441549"
                                 y3="3.880165"
                                 z3="1.106888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.285742"
                                 y3="4.346325"
                                 z3="-0.384106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.137494"
                                 y3="3.393468"
                                 z3="0.866339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.021645"
                                 y3="-1.714937"
                                 z3="1.181825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.080173"
                                 y3="-0.961853"
                                 z3="-0.733955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.913481"
                                 y3="0.562956"
                                 z3="-1.031927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.169176"
                                 y3="-4.389813"
                                 z3="-1.787346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.382959"
                                 y3="-3.118813"
                                 z3="-1.47933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.091915"
                                 y3="-2.863236"
                                 z3="-2.69151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.366113"
                                 y3="-2.409705"
                                 z3="-1.898084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.353502"
                                 y3="-3.96675"
                                 z3="-1.042608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.723774"
                                 y3="-2.46591"
                                 z3="-0.1401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.436497"
                                 y3="-1.495136"
                                 z3="0.322438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 28 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.1806999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H28O2/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-17(18)19/h8,10,12,18H,5-7,9,11,13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,12,13,9,4,11,14,5,8,3,10,15,16,6,7,19,1,2/E:(1,2)/CRV:8.3,10.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:47OO1CCCC3C3C3CC3CCCC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s4s6;s5;s7;s10;s6;s7;s9;s11;s14;s16;s16;s1s2s15;s3;s3;s4;s4;s5;s5;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s17;s17;s17;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 2.321172 0.000000 7.265734 6.870237 0.000000 8.511666 7.809808 1.567788 0.000000 9.306768 8.301995 4.816513 3.962352 0.000000 9.121970 8.299482 3.556576 2.587566 1.525669 0.000000 6.064762 5.461022 1.526284 2.600798 5.203218 4.269237 0.000000 8.460574 7.546327 2.564061 1.514871 2.507801 1.365157 3.128426 0.000000 9.004463 8.230078 5.469665 4.973119 1.562531 2.596076 5.801169 3.636297 0.000000 4.937247 4.407252 2.504999 3.581009 5.175422 4.539475 1.364819 3.650755 5.445748 0.000000 3.790287 2.912753 3.963998 4.937664 6.053110 5.704302 2.593776 4.835444 6.220829 1.514754 0.000000 10.001541 9.449804 4.041674 3.151937 2.573944 1.519061 5.125614 2.551583 3.154732 5.460744 6.774966 0.000000 6.539810 5.667342 2.575161 3.230810 6.131870 5.225767 1.519154 3.912303 6.954179 2.553680 3.168357 6.175818 0.000000 7.574243 6.974565 4.982105 4.926715 2.564098 3.133917 5.078128 3.768169 1.515308 4.431382 5.082744 3.801937 6.356875 0.000000 2.408577 2.482438 4.897742 6.104548 7.171443 6.829105 3.692779 6.091261 7.072223 2.528732 1.546530 7.729393 4.353600 5.742015 0.000000 7.246711 7.071636 5.237956 5.494452 3.762891 4.016693 5.400311 4.610280 2.594321 4.615731 5.282486 4.320487 6.820847 1.364295 5.594094 0.000000 8.400032 8.465649 6.003017 6.197590 4.456089 4.603208 6.459187 5.434248 3.174624 5.814780 6.630312 4.400062 7.930576 2.556408 6.829804 1.519533 0.000000 5.888047 6.005123 5.364437 6.000715 4.962499 5.071741 5.224203 5.329369 3.967998 4.166113 4.552487 5.498458 6.637743 2.510957 4.495942 1.521902 2.556590 0.000000 1.406481 1.250509 6.325927 7.444821 8.192293 8.039306 5.015799 7.314728 8.034247 3.886210 2.553962 9.042796 5.428682 6.684122 1.515696 6.576838 7.869892 5.384273 0.000000 7.694825 7.471904 1.111093 2.181093 5.821991 4.467948 2.163564 3.496028 6.497903 3.262398 4.636461 4.729361 2.780173 6.031472 5.420410 6.182556 6.822935 6.238190 6.856232 0.000000 7.114006 6.954166 1.106245 2.181615 4.623374 3.410453 2.165795 2.797594 4.987472 2.592588 4.102129 3.664344 3.506726 4.385837 4.806424 4.416836 5.049197 4.547738 6.289517 1.787042 0.000000 8.876845 8.002003 2.194245 1.108636 4.605632 3.362454 2.847891 2.157516 5.789512 4.022984 5.215999 4.039975 2.912832 5.802785 6.491785 6.474871 7.257835 6.927493 7.746758 2.512098 3.093042 0.000000 9.356313 8.807009 2.179283 1.106011 4.282289 2.774328 3.521174 2.174838 5.246618 4.478009 5.908965 2.778062 4.170468 5.361630 6.965470 5.821250 6.267186 6.458974 8.363956 2.438575 2.503246 1.772479 0.000000 8.862337 7.629747 4.894602 4.097594 1.107504 2.162992 4.970740 2.585832 2.185511 4.884222 5.549048 3.509898 5.737944 2.804828 6.772281 4.129772 5.102573 5.105115 7.664185 5.944932 4.868830 4.561428 4.659354 0.000000 10.401113 9.329835 5.667310 4.607014 1.111158 2.167122 6.154971 3.225164 2.174348 6.234162 7.114730 2.839751 6.978193 3.493642 8.269316 4.652481 5.133505 5.953306 9.269584 6.605552 5.526073 5.143092 4.770630 1.782008 0.000000 8.006010 6.840384 2.994895 2.215878 2.658505 2.109365 3.006626 1.100800 3.804894 3.387374 4.299393 3.523344 3.585405 3.812079 5.689518 4.803679 5.861194 5.376944 6.766111 3.977583 3.374036 2.488957 3.114284 2.257345 3.426665 0.000000 9.686463 9.102074 5.801178 5.285730 2.197621 2.873109 6.365512 4.106340 1.105209 6.083780 6.997280 2.857518 7.591195 2.176395 7.754792 2.772498 2.779851 4.281494 8.800744 6.741959 5.196487 6.185424 5.336321 3.099043 2.500973 4.520501 0.000000 9.455436 8.546703 6.468511 5.927786 2.169570 3.516454 6.666849 4.507511 1.111166 6.231369 6.820197 4.131598 7.741415 2.155472 7.666829 3.219412 3.781336 4.509704 8.473868 7.521702 6.037937 6.658214 6.250013 2.484780 2.434787 4.498617 1.770254 0.000000 5.098468 4.858429 2.649483 3.706339 4.798260 4.204670 2.107631 3.615512 4.806320 1.102300 2.213358 4.956707 3.524220 3.670231 2.798399 3.639901 4.772450 3.174220 4.205905 3.484776 2.264135 4.406975 4.441752 4.687408 5.888996 3.561535 5.339996 5.642577 0.000000 4.068282 2.758260 4.530865 5.245828 5.615825 5.546981 3.259078 4.817416 5.709609 2.162170 1.109109 6.741586 3.844789 4.586451 2.167295 4.941178 6.395083 4.288781 2.743234 5.359556 4.611841 5.547725 6.248155 4.994660 6.657347 4.134971 6.588710 6.160888 2.602029 0.000000 4.078840 2.896004 4.289307 5.192041 6.660491 6.261868 2.776416 5.228022 7.019482 2.181760 1.103725 7.399161 2.772284 5.999488 2.177372 6.314086 7.668942 5.648221 2.805523 4.824059 4.674854 5.239492 6.214294 6.060571 7.668066 4.592423 7.835436 7.594903 3.129282 1.763790 0.000000 11.006148 10.369060 5.082817 4.030640 2.765703 2.174269 6.146718 3.333432 3.372733 6.492748 7.756297 1.107919 7.110894 4.370066 8.751383 4.975025 4.901393 6.291583 10.022481 5.736041 4.764850 4.776811 3.585123 3.780585 2.583012 4.209684 2.912199 4.157635 6.003870 7.639897 8.361057 0.000000 9.686938 9.341201 4.295168 3.778699 2.934106 2.175845 5.343737 3.211213 2.936687 5.460339 6.755503 1.108310 6.576984 3.370838 7.521765 3.583559 3.416609 4.792886 8.839832 4.993558 3.643230 4.791296 3.447187 3.917290 3.346155 4.114936 2.410734 3.965955 4.759693 6.722997 7.509376 1.779258 0.000000 10.203547 9.746171 3.663691 2.758554 3.528860 2.196397 4.965570 2.727713 4.208593 5.522859 6.943182 1.102552 5.925661 4.680775 7.882996 5.070489 5.114014 6.086643 9.272961 4.126581 3.379788 3.607522 2.046680 4.340669 3.793883 3.815937 3.924171 5.211749 5.107903 7.075159 7.487621 1.787854 1.781422 0.000000 7.402685 6.273962 2.908921 2.987158 5.759064 4.903172 2.178649 3.542360 6.784482 3.235890 3.844515 5.950772 1.108177 6.406591 5.201038 7.065746 8.181917 7.085281 6.197906 3.213631 3.925316 2.381118 3.959855 5.298964 6.488238 3.109623 7.454899 7.513395 4.133789 4.277549 3.430358 6.775207 6.516202 5.728449 0.000000 7.057168 6.426905 2.787447 3.536368 6.921444 5.851687 2.171962 4.548640 7.764473 3.318354 4.011646 6.608220 1.107707 7.193087 4.972104 7.557231 8.549039 7.359375 6.081219 2.531704 3.760152 3.126888 4.272738 6.634078 7.727157 4.419010 8.303636 8.617974 4.195352 4.819362 3.590825 7.550701 7.018247 6.181783 1.775678 0.000000 5.885151 4.859443 3.534880 4.255300 6.746855 6.017628 2.198444 4.736210 7.482655 2.730570 2.771789 7.073678 1.102191 6.761871 3.904190 7.214161 8.434304 6.854077 4.744918 3.772409 4.340816 3.944952 5.236683 6.220654 7.630234 4.223216 8.211430 8.182469 3.820242 3.460849 2.042605 8.008161 7.420812 6.914796 1.780721 1.788023 0.000000 6.872079 6.038340 4.799568 4.817389 2.777728 3.361352 4.581982 3.638808 2.209519 3.830087 4.258442 4.368671 5.742156 1.102531 5.034350 2.111129 3.528879 2.669880 5.871486 5.891038 4.382240 5.560325 5.459163 2.576150 3.789685 3.377787 3.118933 2.634276 3.255974 3.629381 5.124012 5.002891 4.136068 5.165336 5.783746 6.671961 6.014606 0.000000 2.654707 3.152660 4.992326 6.197039 6.901607 6.618070 4.036969 6.079208 6.583255 2.751777 2.199473 7.394496 4.996687 5.160633 1.108502 4.802718 5.957610 3.564293 2.132857 5.582379 4.655084 6.755479 6.964538 6.624482 8.011673 5.797563 7.181521 7.182103 2.562695 2.560058 3.103609 8.407122 7.040092 7.616597 5.813448 5.614190 4.734808 4.589364 0.000000 2.600816 3.200483 4.846734 6.215333 7.816038 7.281383 3.716871 6.462122 7.785394 2.818586 2.201269 8.062747 4.267915 6.484787 1.106310 6.247563 7.357831 5.154004 2.139954 5.148423 4.795995 6.561969 7.004822 7.491571 8.910028 6.172102 8.386414 8.474069 3.156261 3.098023 2.542631 9.129165 7.860444 8.072019 5.256684 4.651727 3.843091 5.868983 1.763018 0.000000 8.622252 8.804278 7.025610 7.278959 5.330088 5.641020 7.381146 6.479520 3.907447 6.613515 7.269638 5.462070 8.854780 3.264061 7.310632 2.173435 1.108528 2.840910 8.212643 7.841590 6.060824 8.330006 7.372980 5.912586 5.953247 6.831390 3.531255 4.270183 5.559323 6.968803 8.341140 5.881231 4.475261 6.199777 9.142484 9.498718 9.282721 4.157856 6.357374 7.880311 0.000000 9.351649 9.256635 6.226830 6.155526 4.036100 4.260752 6.839885 5.306625 2.774900 6.363043 7.279993 3.861797 8.261951 2.733668 7.652747 2.200244 1.102260 3.524218 8.728775 7.048365 5.333209 7.203183 6.106849 4.847689 4.514678 5.824951 2.049640 3.360682 5.383065 7.011691 8.266151 4.151751 2.889083 4.667578 8.384574 8.872687 8.853664 3.824712 6.854206 8.184964 1.784260 0.000000 8.322488 8.619193 5.702288 6.064343 5.036446 4.852995 6.286871 5.562937 3.970330 5.717146 6.653171 4.452142 7.793829 3.296111 6.738782 2.173786 1.108456 2.800793 7.887852 6.387148 4.657809 7.159662 6.031603 5.723792 5.749914 6.111349 3.518512 4.729360 4.638371 6.600848 7.687443 5.070151 3.397349 4.952486 8.143692 8.289176 8.348205 4.179329 5.847886 7.110400 1.775927 1.789272 0.000000 5.701933 6.138764 4.969798 5.818336 5.473636 5.277709 4.936544 5.420320 4.628834 3.945510 4.497380 5.536431 6.399288 3.248471 4.267671 2.181721 2.832227 1.109306 5.327810 5.705192 4.059783 6.774812 6.197761 5.697682 6.483878 5.598923 4.809829 5.332358 2.885263 4.506138 5.586622 6.427938 4.786682 5.943676 6.971228 6.984396 6.667581 3.448828 3.289011 4.708584 3.218817 3.838455 2.622426 0.000000 6.067444 6.362331 6.457274 7.105017 5.798384 6.055918 6.276555 6.396548 4.624040 5.152892 5.351856 6.419599 7.665744 3.247823 5.080883 2.182179 2.829670 1.108560 5.751476 7.304488 5.619952 8.033738 7.540419 5.939896 6.724127 6.416406 4.866154 4.982417 4.195960 5.021038 6.446769 7.134916 5.638950 7.054639 8.136471 8.391061 7.810218 3.451056 4.069325 5.761233 2.664117 3.856276 3.149076 1.776622 0.000000 5.122721 4.979915 5.165765 5.833174 4.927628 5.090188 4.730503 5.128879 4.145077 3.541269 3.658874 5.795568 6.029266 2.632781 3.680003 2.185832 3.514355 1.104536 4.467500 6.088191 4.530655 6.643013 6.462737 4.830436 5.975185 4.962880 4.707608 4.613785 2.726296 3.268127 4.739239 6.623098 5.268401 6.372969 6.473584 6.839728 6.110960 2.314721 2.857878 4.488164 3.844994 4.368647 3.820427 1.794879 1.790012 0.000000 0.996023 2.390586 8.161984 9.358362 9.999474 9.907507 6.902391 9.246587 9.682445 5.780659 4.516524 10.847446 7.275662 8.262127 3.274800 7.978874 9.161235 6.617944 1.970715 8.609649 8.046975 9.679916 10.238947 9.489130 11.077793 8.718896 10.408987 10.051613 5.984389 4.655779 4.689551 11.828866 10.546243 11.089289 8.090033 7.819983 6.532665 7.510708 3.558829 3.526422 9.321370 10.114565 9.148191 6.528148 6.706345 5.813050 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3942474 0.1849784 0.1423294</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= 240 240 240 240 240 MxSgAt= 47 MxSgA2= 47.</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 14535 NPrTT= 72114 LenC2= 12814 LenP2D= 39658.</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= 246 RedAO= T EigKep= 1.63D-03 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 241 241 241 241 241 MxSgAt= 47 MxSgA2= 47.</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">-813.348320132770</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.439178173275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.090858040505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.763558804004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.324380630729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.587627103777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.175931700227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.773494472579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.185867368803</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.901881832858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.128387360279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.902834387283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000952554425</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.903152051387</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000317664104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.903188104500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036053113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.903192418705</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004314204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.903490697848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000298279143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.903492576668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001878820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.903491860518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000716150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.903492724966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000864448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.903492751260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.903492752551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.903492752659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.903492752640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</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">-813.903492753</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.106602151804e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.786230609377e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.715676142331e+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=      203144 IEndB=      203144 NGot=   402653184 MDV=   402527443</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402527443 LenY=   402466486</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">1.40028971e-01 -4.95091790e-02 -6.52834326e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">8 8 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">-0.013122505 -0.007485818 -0.028321872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010219645 -0.001157826 0.044606377</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006350776 0.003056451 -0.000496788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007539480 -0.000569933 0.002064606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005312375 0.010167449 0.002006136</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007182728 0.000878198 -0.013314764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002747412 0.004508457 -0.007811268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001910491 0.005785533 0.016554584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001340959 -0.005956245 0.005689991</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008954687 -0.006058582 -0.000102379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006593501 0.001815353 0.004585666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004873756 -0.003084087 -0.000483709</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003544434 0.000168421 -0.001767017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002699701 0.002867162 0.008034840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002383015 -0.001788246 -0.000438378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010308788 -0.004627150 -0.010615176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003386729 -0.007320304 -0.005964419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001193891 0.003503459 0.010159747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026483005 0.009187096 -0.014494393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002032527 0.007847946 -0.005662253</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001206796 -0.005802809 -0.000409640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004651347 0.004948188 0.002682928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006023081 0.000080138 -0.006305789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004158287 0.001668469 0.005111403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008883859 -0.000087858 0.001121547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004374842 -0.000898961 0.007520272</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000962440 -0.001840203 -0.008046838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005308307 -0.004108061 0.006776607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004500028 -0.005703201 -0.004920605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001034260 -0.006282622 0.005065299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001999974 0.004669230 0.003406059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008410323 -0.004105826 -0.000697169</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000551918 -0.007954094 -0.004655865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003771414 0.007052926 -0.001814568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003751288 0.003509103 0.006856406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003217647 0.007107356 -0.002478744</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005923542 -0.002911673 0.003835382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003706433 0.003456419 0.007782795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000504967 -0.002539773 -0.007902232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000782546 0.002465897 -0.007575482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004047761 -0.004999488 -0.005537585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006825360 0.002811501 0.002593017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000188217 0.004517184 -0.008455311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004657694 0.001989619 -0.007780276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002696051 -0.007318692 -0.003267433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003666314 0.001936031 0.005594585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009048214 -0.003396133 0.007271704</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044606377</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007481136</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">-813.918892360417</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.918932914712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040554296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.918933088781</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000174069</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.918933038658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000050124</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.918933231272</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000192615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.918933233369</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002097</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.918933233456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.918933233496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</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">-813.918933233</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">8.095543685412e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.723479557550e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.684921649082e+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=      203144 IEndB=      203144 NGot=   402653184 MDV=   402527443</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402527443 LenY=   402466486</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="246">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="246">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.095543685412D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT10743.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-30T15:50:42.000+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="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O 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="47">-0.394370 -0.220303 -0.558415 -0.492165 -0.573836 0.500671 0.435595 -0.356319 -0.462338 -0.304626 -0.469981 -0.877979 -0.848345 -0.282445 -0.486590 0.380445 -0.809674 -0.796489 0.163029 0.204785 0.230214 0.223200 0.213714 0.219018 0.208073 0.220410 0.219279 0.205409 0.215695 0.224195 0.234870 0.220731 0.247492 0.236607 0.236788 0.224245 0.231296 0.215675 0.248504 0.262840 0.217475 0.230365 0.222750 0.208735 0.225702 0.228626 0.377442</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="246">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="246">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="246">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="246">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="246">1.13238 0.85936 0.95510 0.89059 1.04587 1.20808 1.18697 0.26800 0.45341 0.41776 1.13255 0.85916 0.97802 0.85315 1.24526 1.07525 1.05342 0.43271 0.39180 0.21220 1.17432 0.81415 0.72522 0.67579 0.85192 0.92716 0.87576 0.08934 0.23459 0.15637 1.17429 0.81420 0.72349 0.65875 0.87539 0.89532 0.89205 0.14641 0.17713 0.12839 1.17431 0.81418 0.72412 0.67746 0.92065 0.85295 0.88420 0.25028 0.09531 0.16494 1.17448 0.81405 0.75592 0.36884 0.84464 0.85387 0.84478 -0.00548 0.01402 -0.14143 1.17448 0.81399 0.75470 0.39373 0.84370 0.89960 0.79979 0.00997 -0.13430 0.04109 1.17444 0.81405 0.74899 0.51897 0.85833 0.85206 0.87524 0.16104 0.10544 0.20817 1.17428 0.81420 0.72364 0.65363 0.88216 0.86459 0.91771 0.12934 0.12222 0.18323 1.17442 0.81400 0.74809 0.51958 0.85197 0.91798 0.82042 0.13754 0.07749 0.23504 1.17425 0.81422 0.72319 0.64769 0.86737 0.91849 0.89164 0.09572 0.20320 0.12477 1.17420 0.81427 0.72133 0.74418 0.90301 0.92640 0.89840 0.21615 0.25331 0.19254 1.17420 0.81429 0.72232 0.73369 0.92144 0.89275 0.91385 0.23444 0.20473 0.21604 1.17445 0.81407 0.75172 0.49585 0.88879 0.80870 0.88453 0.11671 0.19918 0.11658 1.17425 0.81418 0.72840 0.63341 0.86503 0.91793 0.90155 0.09831 0.19151 0.15111 1.17447 0.81412 0.75569 0.37091 0.87079 0.79802 0.87503 -0.14742 0.14655 -0.02807 1.17422 0.81430 0.72359 0.72742 0.91166 0.91177 0.90003 0.20560 0.22098 0.20518 1.17423 0.81430 0.72510 0.72825 0.87651 0.91866 0.92219 0.14920 0.23488 0.24547 1.17473 0.81395 0.81231 0.24351 0.83213 0.72545 0.85000 0.12073 0.16642 0.08039 0.51215 0.29279 0.51431 0.26135 0.51372 0.27973 0.51532 0.28178 0.51477 0.27294 0.51181 0.28794 0.51658 0.26621 0.51663 0.27599 0.51039 0.28237 0.51613 0.26354 0.50810 0.26674 0.51398 0.26443 0.50909 0.27141 0.50841 0.25481 0.51261 0.26389 0.50828 0.26102 0.50877 0.26952 0.51264 0.26080 0.51532 0.28407 0.50592 0.24030 0.50556 0.22799 0.50740 0.27042 0.51291 0.26364 0.50805 0.27525 0.50785 0.28229 0.50779 0.27390 0.51198 0.26350 0.47352 0.15163</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O 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="47">-0.417514 -0.233510 -0.524621 -0.485416 -0.558393 0.476319 0.403236 -0.316732 -0.464995 -0.296535 -0.460530 -0.843805 -0.827741 -0.250588 -0.475685 0.369912 -0.794753 -0.788803 0.180381 0.195065 0.224334 0.206551 0.202905 0.212283 0.200256 0.217215 0.207382 0.207245 0.220324 0.225158 0.221589 0.219502 0.236772 0.223496 0.230697 0.221713 0.226555 0.200609 0.253779 0.266449 0.222190 0.223453 0.216706 0.209864 0.218308 0.224520 0.374855</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.03234214e-01 -6.18761783e-02 -7.00063826e-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">0.7707 -0.1573 -1.7794</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.9455</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-113.1506 -112.9226 -123.0007</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.2913 3.2658 0.5005</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.2073 3.4354 -6.6427 0.2913 3.2658 0.5005</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-72.0900 9.9792 -10.2873 -25.2918 -36.0345 -18.3567 28.1634 1.8245 -7.8023 -0.1345</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5659.8817 -3021.6136 -841.0769 285.6728 188.9087 113.9730 -67.4753 240.0888 -81.1802 -1522.7847 -1383.7396 -644.3857 -81.9135 20.0840 8.0464</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">-813.9189332</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.418E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.068E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.3845859,2.554133,-4.9387189,0.2165426,2.4280293,0.3720748</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H28O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.3032342 -0.0618762 -0.7000638</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-5.67990912"
                        y3="-1.17401972"
                        z3="-0.24016339">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000014686 0.000001062 -0.000009396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000405 0.000000727 -0.000011919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000008458 0.000000203 -0.000013404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000001401 -0.000001263 0.000001160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003224 -0.000005310 -0.000009851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000008581 -0.000009521 0.000003757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000011950 -0.000002121 0.000014025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000008102 0.000001896 -0.000000169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000319 0.000002453 -0.000003312</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000716 0.000000166 0.000002439</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000003238 -0.000002258 -0.000002040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000004831 0.000000972 0.000002192</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002929 0.000003778 -0.000006001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000006978 -0.000002261 -0.000002887</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000011165 0.000004347 -0.000010376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000004248 0.000004706 0.000005901</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001544 0.000002966 0.000000758</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002836 -0.000001409 -0.000009953</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                  <bond atomRefs2="a3 a4" order="S"/>
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                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
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                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.1806999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H28O2/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-17(18)19/h8,10,12,18H,5-7,9,11,13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,12,13,9,4,11,14,5,8,3,10,15,16,6,7,19,1,2/E:(1,2)/CRV:8.3,10.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:47OO1CCCC3C3C3CC3CCCC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s4s6;s5;s7;s10;s6;s7;s9;s11;s14;s16;s16;s1s2s15;s3;s3;s4;s4;s5;s5;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s17;s17;s17;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000152470</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Sep-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">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H28O2)]</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">
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                        x3="-0.44155"
                        y3="3.88017"
                        z3="1.10689"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.28574"
                        y3="4.34633"
                        z3="-0.38411"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.13749"
                        y3="3.39347"
                        z3="0.86634"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.02164"
                        y3="-1.71494"
                        z3="1.18183"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.08017"
                        y3="-0.96185"
                        z3="-0.73396"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.91348"
                        y3="0.56296"
                        z3="-1.03193"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.16918"
                        y3="-4.38981"
                        z3="-1.78735"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.38296"
                        y3="-3.11881"
                        z3="-1.47933"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.09192"
                        y3="-2.86324"
                        z3="-2.69151"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.36611"
                        y3="-2.40971"
                        z3="-1.89808"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.3535"
                        y3="-3.96675"
                        z3="-1.04261"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.72377"
                        y3="-2.46591"
                        z3="-0.1401"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.4365"
                        y3="-1.49514"
                        z3="0.32244"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
               </bondArray>
               <formula concise="C 17 H 28 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.1806999999999</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/C17H28O2/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-17(18)19/h8,10,12,18H,5-7,9,11,13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,12,13,9,4,11,14,5,8,3,10,15,16,6,7,19,1,2/E:(1,2)/CRV:8.3,10.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:47OO1CCCC3C3C3CC3CCCC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s4s6;s5;s7;s10;s6;s7;s9;s11;s14;s16;s16;s1s2s15;s3;s3;s4;s4;s5;s5;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s17;s17;s17;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24718.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=000152470-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">000152470</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 16 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="47">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 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="47">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="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000176 0.000051 0.087243 0.025127</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.560650e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1415.0845848626</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">568</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">246</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">73</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.679909"
                                 y3="-1.17402"
                                 z3="-0.240163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.860656"
                                 y3="-0.514443"
                                 z3="1.829045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.5585"
                                 y3="2.423757"
                                 z3="-1.204085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.870518"
                                 y3="2.751582"
                                 z3="-0.410927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.432305"
                                 y3="-0.365666"
                                 z3="1.471577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.224163"
                                 y3="0.701258"
                                 z3="0.401055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.68224"
                                 y3="2.260585"
                                 z3="-0.330311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.255413"
                                 y3="1.650594"
                                 z3="0.555777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.21822"
                                 y3="-1.830999"
                                 z3="0.973111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.263912"
                                 y3="1.033515"
                                 z3="-0.193607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.475247"
                                 y3="0.652322"
                                 z3="0.632128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.145891"
                                 y3="0.605901"
                                 z3="-0.802636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.171763"
                                 y3="3.526514"
                                 z3="0.352054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.8023"
                                 y3="-2.089809"
                                 z3="0.499459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.5305"
                                 y3="-0.087287"
                                 z3="-0.222959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.389359"
                                 y3="-2.716982"
                                 z3="-0.639591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.316578"
                                 y3="-3.294966"
                                 z3="-1.695612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.092293"
                                 y3="-2.894436"
                                 z3="-0.938596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.709447"
                                 y3="-0.584316"
                                 z3="0.58968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.387711"
                                 y3="3.245362"
                                 z3="-1.932318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.729983"
                                 y3="1.497657"
                                 z3="-1.784352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.728256"
                                 y3="3.701522"
                                 z3="0.14265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.675507"
                                 y3="2.937763"
                                 z3="-1.146174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.745763"
                                 y3="-0.175626"
                                 z3="2.319581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.466477"
                                 y3="-0.294007"
                                 z3="1.871606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.636299"
                                 y3="1.594427"
                                 z3="1.464239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.955765"
                                 y3="-2.068735"
                                 z3="0.185078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.450703"
                                 y3="-2.506282"
                                 z3="1.824366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.793206"
                                 y3="0.194512"
                                 z3="-0.731729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.172562"
                                 y3="-0.015093"
                                 z3="1.464632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.941917"
                                 y3="1.531653"
                                 z3="1.108788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.198702"
                                 y3="0.479086"
                                 z3="-0.481716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.892234"
                                 y3="-0.275493"
                                 z3="-1.424854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.093539"
                                 y3="1.494287"
                                 z3="-1.453521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.441549"
                                 y3="3.880165"
                                 z3="1.106888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.285742"
                                 y3="4.346325"
                                 z3="-0.384106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.137494"
                                 y3="3.393468"
                                 z3="0.866339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.021645"
                                 y3="-1.714937"
                                 z3="1.181825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.080173"
                                 y3="-0.961853"
                                 z3="-0.733955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.913481"
                                 y3="0.562956"
                                 z3="-1.031927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.169176"
                                 y3="-4.389813"
                                 z3="-1.787346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.382959"
                                 y3="-3.118813"
                                 z3="-1.47933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.091915"
                                 y3="-2.863236"
                                 z3="-2.69151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.366113"
                                 y3="-2.409705"
                                 z3="-1.898084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.353502"
                                 y3="-3.96675"
                                 z3="-1.042608">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.723774"
                                 y3="-2.46591"
                                 z3="-0.1401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.436497"
                                 y3="-1.495136"
                                 z3="0.322438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 28 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.1806999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H28O2/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-17(18)19/h8,10,12,18H,5-7,9,11,13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,12,13,9,4,11,14,5,8,3,10,15,16,6,7,19,1,2/E:(1,2)/CRV:8.3,10.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:47OO1CCCC3C3C3CC3CCCC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s4s6;s5;s7;s10;s6;s7;s9;s11;s14;s16;s16;s1s2s15;s3;s3;s4;s4;s5;s5;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s17;s17;s17;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.797563 7.181520 7.182103 2.562694 2.560058 3.103609 8.407122 7.040092 7.616597 5.813448 5.614190 4.734808 4.589364 0.000000 2.600816 3.200483 4.846734 6.215333 7.816038 7.281382 3.716871 6.462121 7.785394 2.818585 2.201268 8.062747 4.267915 6.484787 1.106309 6.247562 7.357831 5.154003 2.139954 5.148423 4.795995 6.561968 7.004821 7.491571 8.910027 6.172101 8.386413 8.474069 3.156261 3.098023 2.542631 9.129165 7.860444 8.072019 5.256683 4.651727 3.843090 5.868983 1.763018 0.000000 8.622252 8.804278 7.025611 7.278959 5.330088 5.641019 7.381146 6.479520 3.907447 6.613515 7.269639 5.462071 8.854781 3.264061 7.310632 2.173435 1.108527 2.840910 8.212644 7.841590 6.060824 8.330006 7.372981 5.912586 5.953247 6.831390 3.531255 4.270183 5.559323 6.968804 8.341140 5.881231 4.475261 6.199778 9.142484 9.498718 9.282721 4.157856 6.357374 7.880311 0.000000 9.351649 9.256634 6.226830 6.155526 4.036100 4.260752 6.839884 5.306625 2.774900 6.363043 7.279993 3.861797 8.261951 2.733668 7.652747 2.200243 1.102260 3.524218 8.728775 7.048364 5.333209 7.203182 6.106848 4.847689 4.514677 5.824951 2.049640 3.360683 5.383065 7.011691 8.266151 4.151751 2.889082 4.667578 8.384574 8.872687 8.853664 3.824711 6.854206 8.184964 1.784260 0.000000 8.322488 8.619193 5.702288 6.064343 5.036447 4.852995 6.286870 5.562937 3.970330 5.717146 6.653171 4.452143 7.793830 3.296111 6.738782 2.173786 1.108457 2.800794 7.887852 6.387148 4.657809 7.159662 6.031603 5.723792 5.749914 6.111350 3.518512 4.729361 4.638371 6.600848 7.687443 5.070151 3.397349 4.952486 8.143692 8.289177 8.348205 4.179329 5.847886 7.110400 1.775928 1.789272 0.000000 5.701934 6.138764 4.969799 5.818336 5.473636 5.277709 4.936543 5.420319 4.628834 3.945510 4.497380 5.536431 6.399288 3.248471 4.267671 2.181721 2.832228 1.109306 5.327811 5.705191 4.059783 6.774812 6.197760 5.697682 6.483877 5.598923 4.809829 5.332358 2.885262 4.506138 5.586622 6.427937 4.786682 5.943676 6.971227 6.984396 6.667581 3.448828 3.289011 4.708584 3.218817 3.838454 2.622426 0.000000 6.067443 6.362331 6.457275 7.105017 5.798385 6.055918 6.276555 6.396548 4.624041 5.152892 5.351857 6.419600 7.665744 3.247824 5.080883 2.182179 2.829671 1.108560 5.751476 7.304488 5.619953 8.033738 7.540419 5.939897 6.724127 6.416407 4.866154 4.982417 4.195961 5.021038 6.446769 7.134916 5.638951 7.054640 8.136471 8.391061 7.810219 3.451057 4.069325 5.761233 2.664117 3.856276 3.149077 1.776622 0.000000 5.122721 4.979914 5.165766 5.833174 4.927628 5.090187 4.730503 5.128880 4.145077 3.541269 3.658875 5.795568 6.029267 2.632781 3.680003 2.185832 3.514355 1.104535 4.467501 6.088191 4.530655 6.643013 6.462738 4.830437 5.975184 4.962881 4.707608 4.613785 2.726296 3.268127 4.739239 6.623098 5.268401 6.372969 6.473585 6.839729 6.110960 2.314721 2.857878 4.488164 3.844994 4.368647 3.820427 1.794878 1.790012 0.000000 0.996022 2.390585 8.161984 9.358362 9.999474 9.907506 6.902391 9.246587 9.682445 5.780659 4.516524 10.847446 7.275663 8.262127 3.274800 7.978874 9.161235 6.617943 1.970714 8.609649 8.046975 9.679916 10.238947 9.489130 11.077792 8.718896 10.408986 10.051613 5.984389 4.655779 4.689551 11.828866 10.546243 11.089289 8.090032 7.819984 6.532664 7.510708 3.558830 3.526423 9.321371 10.114564 9.148191 6.528148 6.706344 5.813050 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H28O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.579333"
                                 y3="-1.404867"
                                 z3="-0.51917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.92257"
                                 y3="-0.577045"
                                 z3="1.547521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.568061"
                                 y3="2.381632"
                                 z3="-1.333336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.812107"
                                 y3="2.815777"
                                 z3="-0.48373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.36444"
                                 y3="-0.102685"
                                 z3="1.701007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.186447"
                                 y3="0.8820"
                                 z3="0.549321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.720046"
                                 y3="2.223983"
                                 z3="-0.529926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.17442"
                                 y3="1.79777"
                                 z3="0.577979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.238998"
                                 y3="-1.605276"
                                 z3="1.291146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.262542"
                                 y3="0.985103"
                                 z3="-0.346614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.509938"
                                 y3="0.608185"
                                 z3="0.425666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.187793"
                                 y3="0.746823"
                                 z3="-0.584954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.30067"
                                 y3="3.510188"
                                 z3="0.032554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.867861"
                                 y3="-1.954037"
                                 z3="0.74846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.478318"
                                 y3="-0.229732"
                                 z3="-0.44145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.554255"
                                 y3="-2.671418"
                                 z3="-0.368821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.569697"
                                 y3="-3.277836"
                                 z3="-1.322821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.103084"
                                 y3="-2.930384"
                                 z3="-0.747273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.688178"
                                 y3="-0.721628"
                                 z3="0.327715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.414238"
                                 y3="3.145771"
                                 z3="-2.125142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.81202"
                                 y3="1.427516"
                                 z3="-1.837245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.598127"
                                 y3="3.793141"
                                 z3="-0.006191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.655786"
                                 y3="2.987088"
                                 z3="-1.178076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.617263"
                                 y3="0.113468"
                                 z3="2.489404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.366813"
                                 y3="0.038577"
                                 z3="2.159225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.499848"
                                 y3="1.775273"
                                 z3="1.44758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.03492"
                                 y3="-1.862897"
                                 z3="0.568908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.440763"
                                 y3="-2.212869"
                                 z3="2.199337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.726265"
                                 y3="0.133193"
                                 z3="-0.795749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.237243"
                                 y3="0.010164"
                                 z3="1.319048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.039701"
                                 y3="1.496438"
                                 z3="0.811106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.221433"
                                 y3="0.685812"
                                 z3="-0.19081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.008874"
                                 y3="-0.183392"
                                 z3="-1.160316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.144488"
                                 y3="1.587604"
                                 z3="-1.296876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.635241"
                                 y3="3.943048"
                                 z3="0.80579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.39726"
                                 y3="4.274413"
                                 z3="-0.763463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.292207"
                                 y3="3.370583"
                                 z3="0.493196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.030664"
                                 y3="-1.568446"
                                 z3="1.353436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.962788"
                                 y3="-1.116176"
                                 z3="-0.862428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.831967"
                                 y3="0.349329"
                                 z3="-1.315258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.470151"
                                 y3="-4.381579"
                                 z3="-1.348772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.612236"
                                 y3="-3.043092"
                                 z3="-1.052665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="2.394398"
                                 y3="-2.922212"
                                 z3="-2.357944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-0.125617"
                                 y3="-2.521604"
                                 z3="-1.752835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.109995"
                                 y3="-4.017265"
                                 z3="-0.794115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.594982"
                                 y3="-2.477398"
                                 z3="-0.020977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-6.358362"
                                 y3="-1.719986"
                                 z3="0.015501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a1 a47" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a23" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a8 a26" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a37" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a38" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a39" order="S"/>
                           <bond atomRefs2="a15 a40" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a41" order="S"/>
                           <bond atomRefs2="a17 a43" order="S"/>
                           <bond atomRefs2="a17 a42" order="S"/>
                           <bond atomRefs2="a18 a44" order="S"/>
                           <bond atomRefs2="a18 a45" order="S"/>
                           <bond atomRefs2="a18 a46" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 28 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.1806999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H28O2/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-17(18)19/h8,10,12,18H,5-7,9,11,13H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,12,13,9,4,11,14,5,8,3,10,15,16,6,7,19,1,2/E:(1,2)/CRV:8.3,10.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:47OO1CCCC3C3C3CC3CCCC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s4s6;s5;s7;s10;s6;s7;s9;s11;s14;s16;s16;s1s2s15;s3;s3;s4;s4;s5;s5;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s17;s17;s17;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3942474 0.1849784 0.1423294</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= 14535 NPrTT= 72114 LenC2= 12814 LenP2D= 39658.</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= 246 RedAO= T EigKep= 1.63D-03 NBF= 246</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246</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= 241 241 241 241 241 MxSgAt= 47 MxSgA2= 47.</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">-813.395440323156</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.460560424340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065120101183</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.759614491420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.299054067080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-812.361731016273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.397883475147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.763283878894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.401552862621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.917381641312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.154097762419</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.918005217277</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000623575965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.918728973609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000723756332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.918774913662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000045940053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.918782015080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007101418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.918942595771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000160580691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.918944792561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002196790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.918943867626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000924935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.918944972267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001104640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.918945011755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.918945013370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.918945013442</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-813.918945013430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-813.918945013</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.095543518772e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.723479443811e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.684921562058e+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=      203560 IEndB=      203560 NGot=   402653184 MDV=   402527027</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402527027 LenY=   402466070</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=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 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=11111111111111111111111111111111111111111111111</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= 402652464 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 770000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 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 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 1.26D-14 1.00D-09 XBig12= 2.50D+02 7.32D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 1.26D-14 1.00D-09 XBig12= 9.35D+01 3.19D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 1.26D-14 1.00D-09 XBig12= 1.93D-01 5.74D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 1.26D-14 1.00D-09 XBig12= 7.48D-05 9.20D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 4 Test12= 1.26D-14 1.00D-09 XBig12= 5.36D-09 5.58D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.26D-14 1.00D-09 XBig12= 2.82D-13 4.11D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 1.26D-14 1.00D-09 XBig12= 2.11D-16 1.36D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.66D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 628 with 144 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 192.32 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">212.550 8.158 198.834 0.424 7.820 165.570</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">311.187 6.830 329.519 0.679 25.572 316.337</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">PT5841.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 10:19:28 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-18.80941 -18.76782 -10.03803 -9.91715 -9.90208 -9.90190 -9.89912 -9.89698 -9.89168 -9.89119 -9.89105 -9.88976 -9.88729 -9.88588 -9.88583 -9.88553 -9.88446 -9.88254 -9.88094 -1.01546 -0.93564 -0.74565 -0.73776 -0.72457 -0.71315 -0.68082 -0.65707 -0.63479 -0.61969 -0.61225 -0.60450 -0.58393 -0.55415 -0.53048 -0.51488 -0.46906 -0.45750 -0.45148 -0.43998 -0.43285 -0.41925 -0.41161 -0.40395 -0.39913 -0.39544 -0.38376 -0.37929 -0.37056 -0.36786 -0.36120 -0.35848 -0.34455 -0.34071 -0.33763 -0.33615 -0.33497 -0.33128 -0.32739 -0.31988 -0.31717 -0.31018 -0.30551 -0.30327 -0.29598 -0.29073 -0.27826 -0.27594 -0.27343 -0.26632 -0.23422 -0.20065 -0.19453 -0.19084</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="173">-0.05110 -0.00994 -0.00163 0.00109 0.03980 0.06370 0.07378 0.08320 0.09182 0.09754 0.10507 0.10890 0.12157 0.12204 0.12605 0.12878 0.13130 0.13518 0.13552 0.13942 0.14737 0.15070 0.15269 0.15808 0.16294 0.16395 0.17085 0.17564 0.18042 0.18322 0.18623 0.19029 0.19454 0.19508 0.19987 0.20125 0.20620 0.21097 0.21993 0.22307 0.22802 0.23025 0.23746 0.24246 0.25373 0.25451 0.26105 0.26648 0.27304 0.28370 0.28644 0.28864 0.29705 0.30439 0.31281 0.31641 0.32737 0.33507 0.33782 0.33915 0.35380 0.35626 0.36023 0.36920 0.36987 0.37748 0.37970 0.38428 0.39065 0.39516 0.40708 0.41071 0.41486 0.42609 0.43076 0.44337 0.44436 0.45485 0.47133 0.48824 0.48999 0.49175 0.49866 0.49943 0.51132 0.51650 0.51866 0.52516 0.53995 0.54833 0.56646 0.56705 0.59606 0.60500 0.61836 0.62578 0.63167 0.64165 0.65852 0.67172 0.68657 0.70353 0.73473 0.75299 0.75647 0.77581 0.80464 0.81272 0.85743 0.87393 0.88288 0.89529 0.91038 0.91559 0.91962 0.93440 0.95012 0.97022 0.98382 1.00565 1.01141 1.02050 1.03612 1.04699 1.04852 1.06749 1.07314 1.08379 1.08906 1.09829 1.10278 1.12006 1.12211 1.13409 1.14835 1.16793 1.17393 1.18904 1.19550 1.21056 1.21770 1.25318 1.27991 1.32869 1.34210 1.34352 1.35305 1.37314 1.40279 1.41570 1.42264 1.48063 1.56481 1.67883 22.36352 22.38841 22.42734 22.46352 22.58571 22.59586 22.61576 22.62288 22.64179 22.64574 22.65620 22.66890 22.68352 22.68825 22.75073 22.77218 22.78039 41.45265 41.52207</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="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O 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="47">-0.417506 -0.233489 -0.524576 -0.485296 -0.558510 0.476442 0.403083 -0.316866 -0.465054 -0.296404 -0.460575 -0.843721 -0.827651 -0.250491 -0.475575 0.369884 -0.794781 -0.788819 0.180334 0.195038 0.224328 0.206534 0.202914 0.212302 0.200291 0.217262 0.207354 0.207250 0.220288 0.225172 0.221581 0.219426 0.236717 0.223480 0.230686 0.221689 0.226546 0.200581 0.253760 0.266416 0.222190 0.223459 0.216710 0.209886 0.218330 0.224525 0.374855</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O 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="19">-0.042650 -0.233489 -0.105210 -0.075848 -0.145917 0.476442 0.403083 -0.099604 -0.050451 -0.076116 -0.013823 -0.164097 -0.148729 -0.049909 0.044601 0.369884 -0.132422 -0.136078 0.180334</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.50409868e-01 -9.46951134e-02 -6.73617715e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.12549924e+02 8.15825291e+00 1.98833628e+02 4.24004994e-01 7.82042897e+00 1.65569525e+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">-3.0521 -0.0006 -0.0005 0.0001 1.5686 6.8259 11.3801 14.8363 21.7439</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="135">11.0731 14.0984 21.4097 25.5343 30.9192 42.7726 47.6574 59.0928 64.7890 71.2241 94.9157 118.2658 127.4502 140.5212 165.5221 183.4266 194.3552 203.2139 228.9865 274.9671 292.0780 300.1377 321.8304 350.3878 384.3446 401.2936 415.7466 421.7701 450.4016 466.0647 486.6583 498.5890 503.2674 515.1244 551.0846 571.7709 590.8152 639.2629 724.5846 738.5072 778.4161 794.1787 810.5910 830.1920 846.5945 863.5207 885.2217 901.0472 922.3993 930.8365 948.0576 978.5268 985.5991 993.2813 994.7742 1005.6693 1022.9419 1028.8687 1035.3766 1039.8071 1048.1788 1077.9562 1081.2474 1096.2462 1107.4537 1118.9467 1145.8696 1153.4437 1162.4499 1194.2999 1199.5683 1222.0740 1231.1923 1237.9944 1243.9437 1270.9771 1289.0780 1297.8847 1305.2416 1327.6684 1329.5807 1359.6271 1364.3095 1374.0000 1375.9092 1386.9734 1395.7764 1397.1704 1398.6372 1436.1545 1453.5137 1454.9607 1455.5901 1459.2766 1459.9340 1463.6919 1466.7803 1470.2478 1471.9786 1474.4308 1475.9478 1478.9924 1482.9888 1667.2505 1687.0639 1689.4030 1696.3225 2948.0572 2952.2811 2955.1060 2961.0234 2961.7129 2964.4067 2964.4920 2977.8874 2980.0005 2991.0072 3018.9207 3022.9552 3028.4657 3029.4474 3031.3439 3032.9188 3040.3396 3042.1992 3042.7583 3060.6152 3066.3746 3073.1208 3077.1459 3082.1834 3086.0380 3089.8121 3092.0719 3510.4445</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="135">8.7451 5.0535 3.6160 3.1570 3.1157 3.2074 3.1129 2.8867 2.5185 2.9338 2.1162 1.1378 1.2375 1.5616 1.8308 1.4905 3.3864 3.3178 1.9076 2.7006 2.1036 3.1378 2.3996 2.4192 2.3849 2.3286 3.0143 2.4895 2.7296 2.4663 2.5435 2.0126 2.4266 2.6188 2.1942 2.3937 4.1295 1.3116 2.2726 1.8786 2.1400 1.9468 1.4911 1.5577 1.6199 3.0667 1.8643 1.8730 1.8653 1.9104 1.3846 2.0341 1.7511 1.5593 1.4280 2.3230 3.4064 1.7172 1.5873 1.5523 1.7896 2.4299 1.6608 1.9040 2.3456 2.0940 1.5760 1.3294 1.3491 1.3317 1.2011 1.8205 2.0812 1.5106 1.5878 1.1379 1.5848 1.2998 1.3575 1.4273 1.5110 1.7331 1.4374 1.3422 1.4536 1.3020 1.3115 1.2740 1.2610 1.0823 1.0749 1.0618 1.0757 1.0876 1.0854 1.0937 1.0630 1.0600 1.0460 1.0689 1.0763 1.0680 1.0788 8.2017 6.7986 6.9182 6.5541 1.0629 1.0372 1.0622 1.0443 1.0392 1.0470 1.0529 1.0621 1.0658 1.0633 1.0965 1.0966 1.0965 1.0964 1.0965 1.0963 1.0927 1.0945 1.0970 1.0944 1.0920 1.0953 1.0916 1.0916 1.0941 1.0957 1.0952 1.0639</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="135">0.0006 0.0006 0.0010 0.0012 0.0018 0.0035 0.0042 0.0059 0.0062 0.0088 0.0112 0.0094 0.0118 0.0182 0.0296 0.0295 0.0754 0.0807 0.0589 0.1203 0.1057 0.1665 0.1464 0.1750 0.2076 0.2209 0.3070 0.2609 0.3262 0.3156 0.3549 0.2948 0.3621 0.4094 0.3926 0.4611 0.8493 0.3158 0.7030 0.6037 0.7640 0.7234 0.5772 0.6326 0.6841 1.3473 0.8607 0.8960 0.9351 0.9753 0.7332 1.1476 1.0022 0.9064 0.8326 1.3842 2.1001 1.0710 1.0026 0.9888 1.1585 1.6636 1.1440 1.3481 1.6950 1.5447 1.2192 1.0421 1.0741 1.1191 1.0183 1.6019 1.8588 1.3640 1.4476 1.0830 1.5516 1.2901 1.3626 1.4823 1.5738 1.8877 1.5764 1.4929 1.6213 1.4756 1.5054 1.4652 1.4534 1.3152 1.3381 1.3244 1.3428 1.3646 1.3630 1.3805 1.3474 1.3500 1.3354 1.3691 1.3815 1.3764 1.3979 13.4325 11.4008 11.6335 11.1117 5.4424 5.3261 5.4651 5.3944 5.3705 5.4208 5.4519 5.5494 5.5763 5.6044 5.8881 5.9042 5.9251 5.9283 5.9367 5.9417 5.9511 5.9683 5.9838 6.0402 6.0498 6.0947 6.0900 6.1100 6.1394 6.1632 6.1696 7.7247</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="135">1.1573 0.0039 0.0765 0.0705 0.0982 0.0672 0.0172 0.1030 0.9000 0.2999 0.5717 0.4660 0.8732 0.1971 0.5872 1.5096 3.8459 0.5005 0.5212 0.0564 0.4530 2.1515 0.6712 0.5121 1.6450 0.8179 9.2793 8.1082 3.0708 1.3755 6.4157 23.5885 8.4182 29.7092 6.7473 13.5532 11.7228 125.2396 5.8085 13.9930 2.7175 5.2225 6.8089 12.8185 15.7151 5.0138 19.3570 6.7557 0.6393 10.7260 0.2338 7.5872 5.4064 3.9636 2.7163 2.0134 175.8116 6.2354 3.7965 3.1968 5.2799 112.2003 4.0722 13.0814 14.2626 9.1555 4.6310 2.3958 6.1306 1.7825 1.8351 1.5736 3.6976 2.7319 3.0272 1.3900 34.3688 1.7622 0.0320 1.8147 0.8587 57.1124 2.2442 1.8622 2.1645 22.7211 12.4661 11.3688 34.4636 22.5585 11.9450 1.1147 1.1923 4.5472 1.6811 18.2644 13.7598 8.9048 33.6564 20.1258 24.9620 9.0893 10.1800 202.8753 3.6543 6.1919 2.7264 17.8343 40.0253 39.9438 78.7884 8.9272 76.6046 42.7540 64.9408 9.3755 13.2743 6.9772 20.9096 47.6533 15.0656 34.3850 29.7223 2.6102 10.1492 58.3391 4.9670 10.4183 96.9487 20.3440 25.5108 44.1756 35.4986 40.0808 16.8992</array>
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                        y3="1.497657"
                        z3="-1.784352"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.728256"
                        y3="3.701522"
                        z3="0.14265"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.675507"
                        y3="2.937763"
                        z3="-1.146174"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.745763"
                        y3="-0.175626"
                        z3="2.319581"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.466477"
                        y3="-0.294007"
                        z3="1.871606"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.636299"
                        y3="1.594427"
                        z3="1.464239"/>
                  <atom elementType="H"
                        id="a27"
                        x3="3.955765"
                        y3="-2.068735"
                        z3="0.185078"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.450703"
                        y3="-2.506282"
                        z3="1.824366"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.793206"
                        y3="0.194512"
                        z3="-0.731729"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.172562"
                        y3="-0.015093"
                        z3="1.464632"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.941917"
                        y3="1.531653"
                        z3="1.108788"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.198702"
                        y3="0.479086"
                        z3="-0.481716"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.892234"
                        y3="-0.275493"
                        z3="-1.424854"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.093539"
                        y3="1.494287"
                        z3="-1.453521"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.441549"
                        y3="3.880165"
                        z3="1.106888"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.285742"
                        y3="4.346325"
                        z3="-0.384106"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-2.137494"
                        y3="3.393468"
                        z3="0.866339"/>
                  <atom elementType="H"
                        id="a38"
                        x3="1.021645"
                        y3="-1.714937"
                        z3="1.181825"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-3.080173"
                        y3="-0.961853"
                        z3="-0.733955"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.913481"
                        y3="0.562956"
                        z3="-1.031927"/>
                  <atom elementType="H"
                        id="a41"
                        x3="2.169176"
                        y3="-4.389813"
                        z3="-1.787346"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.382959"
                        y3="-3.118813"
                        z3="-1.47933"/>
                  <atom elementType="H"
                        id="a43"
                        x3="2.091915"
                        y3="-2.863236"
                        z3="-2.69151"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-0.366113"
                        y3="-2.409705"
                        z3="-1.898084"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-0.353502"
                        y3="-3.96675"
                        z3="-1.042608"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-0.723774"
                        y3="-2.46591"
                        z3="-0.1401"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-6.436497"
                        y3="-1.495136"
                        z3="0.322438"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a1 a47" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a23" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a8 a26" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a37" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a38" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a39" order="S"/>
                  <bond atomRefs2="a15 a40" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a41" order="S"/>
                  <bond atomRefs2="a17 a43" order="S"/>
                  <bond atomRefs2="a17 a42" order="S"/>
                  <bond atomRefs2="a18 a44" order="S"/>
                  <bond atomRefs2="a18 a45" order="S"/>
                  <bond atomRefs2="a18 a46" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.1806999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H28O2/c1-14(2)8-5-9-15(3)10-6-11-16(4)12-7-13-17(18)19/h8,10,12,18H,5-7,9,11,13H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,12,13,9,4,11,14,5,8,3,10,15,16,6,7,19,1,2/E:(1,2)/CRV:8.3,10.3,12.3,14.3,15.3,16.3,17.3,19.1/rA:47OO1CCCC3C3C3CC3CCCC3CC3CCC3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s5;s3;s4s6;s5;s7;s10;s6;s7;s9;s11;s14;s16;s16;s1s2s15;s3;s3;s4;s4;s5;s5;s8;s9;s9;s10;s11;s11;s12;s12;s12;s13;s13;s13;s14;s15;s15;s17;s17;s17;s18;s18;s18;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
