<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000100944</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.8777"
                        y3="-1.7639"
                        z3="-0.2442"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.1392"
                        y3="-1.0422"
                        z3="-0.0863"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-3.4922"
                        y3="-0.4831"
                        z3="0.4327"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.0329"
                        y3="0.0388"
                        z3="-0.0704"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.8092"
                        y3="0.8842"
                        z3="-0.1463"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.7255"
                        y3="1.8786"
                        z3="0.2422"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.3099"
                        y3="1.3553"
                        z3="0.1055"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.3312"
                        y3="-1.5641"
                        z3="-1.5290"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.7945"
                        y3="-2.2424"
                        z3="0.8292"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.3217"
                        y3="-0.4447"
                        z3="-0.2827"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.2909"
                        y3="2.4685"
                        z3="0.1878"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.3712"
                        y3="0.0437"
                        z3="0.3771"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.8131"
                        y3="-0.4061"
                        z3="0.2114"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.5082"
                        y3="-0.3573"
                        z3="1.5807"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.4796"
                        y3="0.4227"
                        z3="-0.8661"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.5541"
                        y3="1.2120"
                        z3="-0.7415"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.4681"
                        y3="-0.3988"
                        z3="1.5283"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.3098"
                        y3="-1.1765"
                        z3="0.1983"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.7788"
                        y3="1.2339"
                        z3="0.2264"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.8959"
                        y3="0.8281"
                        z3="-1.2375"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.8747"
                        y3="2.1899"
                        z3="1.2841"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.8598"
                        y3="2.7725"
                        z3="-0.3791"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.5052"
                        y3="-0.7471"
                        z3="-2.2377"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.4571"
                        y3="-2.1223"
                        z3="-1.8819"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.1877"
                        y3="-2.2455"
                        z3="-1.5905"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.6244"
                        y3="-2.9578"
                        z3="0.8691"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.9156"
                        y3="-2.7911"
                        z3="0.4727"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.5876"
                        y3="-1.9126"
                        z3="1.8540"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.4626"
                        y3="-1.2184"
                        z3="-1.0302"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.7206"
                        y3="3.4069"
                        z3="-0.1834"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.5854"
                        y3="2.3072"
                        z3="-0.4448"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.0073"
                        y3="2.6465"
                        z3="1.2256"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.2352"
                        y3="0.7864"
                        z3="1.1582"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.5389"
                        y3="0.6553"
                        z3="1.9985"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.5344"
                        y3="-0.7387"
                        z3="1.5146"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.9936"
                        y3="-1.0040"
                        z3="2.3025"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.0357"
                        y3="0.3569"
                        z3="-1.8595"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.4299"
                        y3="-2.3249"
                        z3="0.4124"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.9352"
                        y3="1.7504"
                        z3="-1.6030"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.0745"
                        y3="1.3449"
                        z3="0.1990"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
               </bondArray>
               <formula concise="C 15 H 24 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.15989999999994</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/C15H24O/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4/h6,9,11,16H,1,7-8,10H2,2-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,8,9,14,15,5,6,10,3,12,7,4,2,13,1/E:(3,4)/CRV:1.3,6.3,9.3,11.3,12.3,13.3/rA:40OCCC3CCC3CCC3CC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s2;s4;s7;s10;s1s12;s13;s13;s15;s3;s3;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s14;s14;s14;s15;s1;s16;s16;/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-16115.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=000100944.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000100944</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">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 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="40">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">13 38 3 4 8 9 5 17 18 7 10 6 19 20 7 21 22 11 23 24 25 26 27 28 12 29 30 31 32 13 33 14 15 34 35 36 16 37 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4337 0.9728 1.5532 1.5468 1.5462 1.5484 1.5183 1.0991 1.0974 1.3568 1.4539 1.5212 1.096 1.0961 1.5154 1.0976 1.0969 1.5114 1.0955 1.0955 1.0962 1.0964 1.0957 1.0963 1.3324 1.085 1.0968 1.0927 1.0944 1.5195 1.0864 1.5364 1.514 1.0958 1.0968 1.0973 1.3391 1.0901 1.085 1.0831</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">13 3 3 3 4 4 8 2 2 2 5 5 17 2 2 7 3 3 3 6 6 19 5 5 5 7 7 21 4 4 6 2 2 2 23 23 24 2 2 2 26 26 27 4 4 12 7 7 7 30 30 31 10 10 13 1 1 1 12 12 14 13 13 13 34 34 35 13 13 16 15 15 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">38 4 8 9 8 9 9 5 17 18 17 18 18 7 10 10 6 19 20 19 20 20 7 21 22 21 22 22 6 11 11 23 24 25 24 25 25 26 27 28 27 28 28 12 29 29 30 31 32 31 32 32 13 33 33 12 14 15 14 15 15 34 35 36 35 36 36 16 37 37 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">108.1154 111.5929 108.9724 105.9842 109.5297 112.1112 108.5241 112.2472 109.9733 110.4985 108.3994 109.3914 106.1243 122.2365 115.6233 122.1295 110.0318 110.0201 110.4918 109.56 110.1241 106.5518 114.6262 109.3285 107.508 108.0923 110.1636 106.8524 122.5122 125.7381 111.7496 111.8165 111.9305 111.0503 107.3582 107.6494 106.7751 111.0254 111.9845 111.1953 106.9918 107.7661 107.6625 122.6612 117.3057 120.0169 110.3398 113.6044 110.8025 104.1544 106.7701 110.7616 125.7988 120.5326 113.5515 110.9634 107.033 105.8107 108.8279 109.4698 114.6918 112.4464 111.0112 110.816 108.5479 107.875 105.8722 127.5686 115.8664 116.5612 120.0296 122.5947 117.3757</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="103">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="103">38 38 38 4 4 4 8 8 8 9 9 9 3 3 8 8 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 8 8 8 2 2 2 17 17 17 18 18 18 2 2 10 10 2 2 7 7 3 3 3 19 19 19 20 20 20 5 5 21 21 22 22 4 4 4 6 6 6 4 4 29 29 10 10 10 33 33 33 1 1 1 12 12 12 15 15 15 1 1 12 12 14 14 13 13 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="103">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="103">13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="103">12 14 15 5 17 18 5 17 18 5 17 18 7 10 7 10 7 10 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 6 19 20 6 19 20 6 19 20 6 11 6 11 12 29 12 29 7 21 22 7 21 22 7 21 22 4 11 4 11 4 11 30 31 32 30 31 32 13 33 13 33 1 14 15 1 14 15 34 35 36 34 35 36 34 35 36 16 37 16 37 16 37 39 40 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="103">-59.463 59.1463 -178.1133 44.3478 -76.4172 166.7527 -76.7328 162.5021 45.6721 166.6555 45.8905 -70.9396 -12.8706 168.2949 107.8851 -70.9494 -131.5865 49.5791 69.2204 -170.2757 -51.0446 -53.1131 67.3908 -173.3781 -175.8002 -55.2963 63.9347 53.3668 172.8919 -66.6111 175.3436 -65.1312 55.3657 -63.5466 55.9785 176.4755 -60.3936 178.8012 61.4232 61.2751 -59.53 -176.908 176.5761 55.7709 -61.6071 -2.6188 177.4891 176.1402 -3.7519 -141.1555 40.3128 40.0086 -138.5231 44.0005 -77.5203 166.8348 165.0817 43.561 -72.084 -78.0348 160.4444 44.7995 -13.3354 166.5703 108.8591 -71.2352 -134.7261 45.1796 150.6281 34.1025 -91.3367 -29.2739 -145.7996 88.7612 -179.9444 4.2512 -1.4512 -177.2556 -26.4161 -143.936 90.0018 149.642 32.1222 -93.9401 178.0924 56.2651 -61.0869 -61.921 176.2518 58.8998 61.0601 -60.7672 -178.1191 -120.3677 58.8924 119.9954 -60.7444 -2.6399 176.6202 179.6428 -0.4443 0.3872 -179.7</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="103">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">226</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 10440 NPrTT= 51768 LenC2= 9646 LenP2D= 31407.</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= 208 RedAO= T EigKep= 9.78D-04 NBF= 208</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 11 out of a maximum of 226</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="114">0.00109 0.00232 0.00240 0.00252 0.00288 0.00461 0.00547 0.00742 0.00981 0.01219 0.01259 0.01459 0.01600 0.01642 0.01826 0.02365 0.02883 0.02911 0.03063 0.03105 0.03346 0.04316 0.04701 0.04896 0.05209 0.05276 0.05350 0.05356 0.05469 0.05484 0.05506 0.05540 0.05596 0.05889 0.06382 0.06813 0.06965 0.07178 0.07880 0.07934 0.08369 0.08827 0.09645 0.09976 0.12187 0.14041 0.14558 0.15589 0.15928 0.15984 0.15991 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16007 0.16028 0.16032 0.16068 0.16150 0.16217 0.16686 0.17156 0.17972 0.18925 0.20616 0.21945 0.22308 0.23062 0.25080 0.26735 0.27790 0.28025 0.28114 0.28769 0.29294 0.29858 0.30386 0.30690 0.30975 0.31343 0.33798 0.33852 0.33965 0.33983 0.33988 0.34031 0.34049 0.34060 0.34100 0.34106 0.34123 0.34146 0.34153 0.34192 0.34232 0.34279 0.34400 0.34684 0.34938 0.35195 0.35397 0.35603 0.36049 0.36356 0.39529 0.41850 0.52362 0.57560 0.59912 0.60970</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.36255488D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00158962 0.00000262 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000227 0.00000009 0.00000009</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="216">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="216">2.81146 1.87676 2.94023 2.93994 2.94792 2.94201 2.90684 2.09705 2.09423 2.60580 2.80587 2.91156 2.09181 2.09209 2.88651 2.10315 2.09549 2.87371 2.08669 2.08862 2.09204 2.09208 2.08781 2.08943 2.57732 2.08076 2.09232 2.08192 2.09694 2.89814 2.07454 2.91639 2.88390 2.08831 2.08426 2.09013 2.56061 2.07692 2.07027 2.07118 1.87684 1.93742 1.91491 1.87453 1.91417 1.92643 1.89557 1.96683 1.90006 1.89709 1.89781 1.93391 1.86513 2.13610 1.99111 2.15497 1.91312 1.92947 1.92065 1.92267 1.91380 1.86362 1.99091 1.91279 1.92240 1.89315 1.89942 1.83877 2.13851 2.16579 1.97882 1.94396 1.94911 1.92321 1.87702 1.89078 1.87727 1.91856 1.95465 1.93576 1.88089 1.88924 1.88260 2.23011 2.02780 2.02438 1.92191 1.96550 1.94566 1.89434 1.85650 1.87573 2.16705 2.11073 2.00539 1.93558 1.91118 1.80832 1.93166 1.88415 1.98965 1.94892 1.91780 1.92234 1.89896 1.87482 1.89986 2.21328 1.96656 2.10279 2.11034 2.13954 2.03329 -1.04761 1.08912 -3.06505 0.80415 -1.30277 2.95483 -1.31432 2.86195 0.83636 2.91155 0.80463 -1.22096 -0.28867 2.89953 1.83023 -1.26475 -2.36513 0.82307 1.04069 3.13969 -1.05822 -1.09169 1.00730 3.09258 3.08487 -1.09932 0.98596 0.94462 3.03493 -1.14402 3.05894 -1.13393 0.97031 -1.12521 0.96510 3.06934 -1.06647 3.09396 1.03960 1.04173 -1.08102 -3.13538 3.08668 0.96393 -1.09043 0.03726 -3.09199 3.12784 -0.00141 -2.41090 0.68308 0.77787 -2.41133 0.78122 -1.34502 2.92292 2.90805 0.78180 -1.23344 -1.32901 2.82794 0.81269 -0.29067 2.83979 1.84636 -1.30637 -2.44485 0.68560 2.43414 0.31723 -1.79273 -0.69611 -2.81303 1.36020 3.13303 -0.00372 0.03897 -3.09779 -0.29910 -2.42388 1.67070 2.83792 0.71314 -1.47546 3.10842 0.99960 -1.09325 -1.03569 3.13867 1.04581 1.09212 -1.01670 -3.10956 -2.42212 0.75569 1.80744 -1.29793 -0.34636 2.83146 -3.10620 0.04224 -0.00339 -3.13814</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="216">0.00059 0.00002 0.00001 -0.00016 -0.00016 -0.00001 -0.00003 -0.00004 -0.00004 -0.00004 -0.00023 -0.00014 -0.00007 -0.00006 -0.00011 -0.00007 0.00002 -0.00013 -0.00006 -0.00005 -0.00006 -0.00007 -0.00001 -0.00004 -0.00010 0.00000 -0.00002 -0.00015 0.00001 -0.00012 -0.00001 -0.00029 -0.00008 0.00003 -0.00008 -0.00009 -0.00009 -0.00004 -0.00005 -0.00003 -0.00034 -0.00011 0.00023 0.00015 0.00013 -0.00021 -0.00019 0.00009 -0.00010 0.00014 -0.00004 -0.00006 -0.00004 0.00002 0.00008 -0.00008 0.00003 -0.00005 0.00002 0.00011 -0.00005 -0.00006 0.00003 0.00009 -0.00002 0.00001 -0.00001 -0.00011 0.00008 0.00025 -0.00033 0.00007 -0.00007 -0.00002 -0.00003 -0.00002 0.00006 0.00000 -0.00013 0.00008 0.00003 0.00000 0.00001 -0.00033 0.00026 0.00005 -0.00009 0.00038 -0.00029 -0.00011 -0.00016 0.00026 0.00007 -0.00017 0.00011 -0.00025 -0.00019 -0.00014 0.00023 0.00006 0.00025 -0.00002 0.00011 0.00008 -0.00002 -0.00002 -0.00013 -0.00003 -0.00011 0.00015 0.00012 -0.00010 -0.00002 0.00265 0.00264 0.00277 0.00009 0.00016 0.00018 -0.00015 -0.00008 -0.00006 -0.00014 -0.00007 -0.00005 -0.00005 -0.00056 0.00025 -0.00026 -0.00003 -0.00054 -0.00122 -0.00124 -0.00122 -0.00131 -0.00134 -0.00131 -0.00101 -0.00104 -0.00102 -0.00001 -0.00005 -0.00007 -0.00018 -0.00022 -0.00024 -0.00027 -0.00031 -0.00033 0.00009 -0.00004 0.00006 0.00000 -0.00013 -0.00003 -0.00012 -0.00024 -0.00015 -0.00017 -0.00009 0.00039 0.00047 0.00282 0.00248 0.00230 0.00197 -0.00037 -0.00047 -0.00038 -0.00034 -0.00044 -0.00035 -0.00039 -0.00049 -0.00039 0.00038 0.00032 0.00053 0.00046 0.00040 0.00033 -0.00459 -0.00464 -0.00504 -0.00452 -0.00457 -0.00497 0.00009 -0.00025 0.00042 0.00008 -0.00241 -0.00216 -0.00267 -0.00210 -0.00184 -0.00236 0.00021 0.00017 0.00022 -0.00008 -0.00012 -0.00008 0.00035 0.00032 0.00036 0.00109 0.00111 0.00142 0.00144 0.00091 0.00092 0.00011 -0.00005 0.00009 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="216">2.81205 1.87678 2.94024 2.93978 2.94776 2.94200 2.90681 2.09702 2.09419 2.60576 2.80563 2.91142 2.09174 2.09203 2.88641 2.10308 2.09551 2.87358 2.08663 2.08857 2.09198 2.09201 2.08780 2.08939 2.57722 2.08077 2.09230 2.08176 2.09696 2.89802 2.07453 2.91610 2.88382 2.08835 2.08418 2.09004 2.56052 2.07687 2.07022 2.07115 1.87650 1.93731 1.91514 1.87468 1.91429 1.92622 1.89539 1.96692 1.89996 1.89724 1.89777 1.93385 1.86509 2.13613 1.99119 2.15489 1.91316 1.92942 1.92068 1.92278 1.91375 1.86356 1.99094 1.91288 1.92237 1.89315 1.89942 1.83866 2.13859 2.16604 1.97849 1.94403 1.94904 1.92319 1.87699 1.89076 1.87733 1.91857 1.95452 1.93583 1.88091 1.88924 1.88262 2.22978 2.02806 2.02444 1.92182 1.96588 1.94537 1.89423 1.85633 1.87599 2.16711 2.11056 2.00550 1.93533 1.91100 1.80819 1.93189 1.88420 1.98990 1.94890 1.91791 1.92242 1.89894 1.87480 1.89973 2.21324 1.96644 2.10294 2.11046 2.13944 2.03327 -1.04496 1.09176 -3.06228 0.80424 -1.30262 2.95501 -1.31447 2.86186 0.83630 2.91141 0.80455 -1.22101 -0.28873 2.89897 1.83048 -1.26501 -2.36516 0.82253 1.03948 3.13844 -1.05944 -1.09300 1.00597 3.09127 3.08386 -1.10036 0.98494 0.94461 3.03488 -1.14408 3.05877 -1.13415 0.97007 -1.12548 0.96478 3.06901 -1.06638 3.09392 1.03966 1.04173 -1.08115 -3.13541 3.08656 0.96369 -1.09058 0.03709 -3.09208 3.12823 -0.00094 -2.40809 0.68556 0.78017 -2.40936 0.78085 -1.34549 2.92254 2.90770 0.78136 -1.23379 -1.32939 2.82745 0.81230 -0.29029 2.84010 1.84689 -1.30591 -2.44446 0.68593 2.42955 0.31258 -1.79777 -0.70064 -2.81760 1.35523 3.13312 -0.00397 0.03938 -3.09771 -0.30151 -2.42604 1.66803 2.83582 0.71129 -1.47782 3.10863 0.99978 -1.09304 -1.03578 3.13855 1.04574 1.09247 -1.01639 -3.10920 -2.42103 0.75680 1.80886 -1.29650 -0.34545 2.83238 -3.10609 0.04219 -0.00330 -3.13821</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000145 0.000016 0.008988 0.001590</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.912881e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 1 2 2 2 2 3 3 3 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">13 38 3 4 8 9 5 17 18 7 10 6 19 20 7 21 22 11 23 24 25 26 27 28 12 29 30 31 32 13 33 14 15 34 35 36 16 37 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">1.4878 0.9931 1.5559 1.5558 1.56 1.5568 1.5382 1.1097 1.1082 1.3789 1.4848 1.5407 1.1069 1.1071 1.5275 1.1129 1.1089 1.5207 1.1042 1.1052 1.1071 1.1071 1.1048 1.1057 1.3639 1.1011 1.1072 1.1017 1.1097 1.5336 1.0978 1.5433 1.5261 1.1051 1.1029 1.106 1.355 1.0991 1.0955 1.096</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="73">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">13 3 3 3 4 4 8 2 2 2 5 5 17 2 2 7 3 3 3 6 6 19 5 5 5 7 7 21 4 4 6 2 2 2 23 23 24 2 2 2 26 26 27 4 4 12 7 7 7 30 30 31 10 10 13 1 1 1 12 12 14 13 13 13 34 34 35 13 13 16 15 15 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">38 4 8 9 8 9 9 5 17 18 17 18 18 7 10 10 6 19 20 19 20 20 7 21 22 21 22 22 6 11 11 23 24 25 24 25 25 26 27 28 27 28 28 12 29 29 30 31 32 31 32 32 13 33 33 12 14 15 14 15 15 34 35 36 35 36 36 16 37 37 39 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">107.5351 111.0061 109.7164 107.4025 109.6738 110.3766 108.6084 112.6913 108.8653 108.6953 108.7366 110.8051 106.864 122.3897 114.0822 123.4705 109.614 110.5503 110.0454 110.1611 109.6526 106.7776 114.0708 109.5949 110.1452 108.4694 108.829 105.3539 122.5275 124.0909 113.3783 111.3805 111.6758 110.1921 107.5453 108.3339 107.5594 109.9255 111.9932 110.9106 107.7668 108.2454 107.8653 127.7758 116.1844 115.9886 110.1175 112.6148 111.4784 108.5379 106.3694 107.4713 124.1627 120.9362 114.9006 110.9006 109.5027 103.6093 110.6761 107.9536 113.9984 111.6648 109.8817 110.1419 108.8024 107.4194 108.8542 126.8114 112.6753 120.4811 120.9134 122.5865 116.499</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="102">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">38 38 38 4 4 4 8 8 8 9 9 9 3 3 8 8 9 9 3 3 3 4 4 4 9 9 9 3 3 3 4 4 4 8 8 8 2 2 2 17 17 17 18 18 18 2 2 10 10 2 2 7 7 3 3 3 19 19 19 20 20 20 5 5 21 21 22 22 4 4 4 6 6 6 4 4 29 29 10 10 10 33 33 33 1 1 1 12 12 12 15 15 15 1 1 12 12 14 14 13 13 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">13 13 13 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 7 7 7 7 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="102">12 14 15 5 17 18 5 17 18 5 17 18 7 10 7 10 7 10 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 6 19 20 6 19 20 6 19 20 6 11 6 11 12 29 12 29 7 21 22 7 21 22 7 21 22 4 11 4 11 4 11 30 31 32 30 31 32 13 33 13 33 1 14 15 1 14 15 34 35 36 34 35 36 34 35 36 16 37 16 37 16 37 39 40 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="102">-60.0237 62.4021 -175.6144 46.0744 -74.6433 169.2992 -75.3049 163.9775 47.9199 166.8194 46.1018 -69.9558 -16.5398 166.1307 104.8644 -72.465 -135.5119 47.1586 59.6272 179.8908 -60.6315 -62.5493 57.7143 177.192 176.75 -62.9864 56.4913 54.1229 173.8887 -65.5473 175.2645 -64.9696 55.5944 -64.4699 55.296 175.86 -61.1045 177.2709 59.5647 59.6868 -61.9378 -179.644 176.8538 55.2291 -62.4771 2.1349 -177.1579 179.2119 -0.0809 -138.1346 39.1377 44.5688 -138.1589 44.7607 -77.064 167.4708 166.6187 44.7941 -70.6711 -76.1464 162.0289 46.5638 -16.6542 162.7077 105.7885 -74.8495 -140.0798 39.2822 139.4662 18.1757 -102.7157 -39.8843 -161.1747 77.9339 179.5096 -0.2134 2.2327 -177.4903 -17.1371 -138.8784 95.7242 162.6009 40.8597 -84.5378 178.0994 57.273 -62.6389 -59.3409 179.8326 59.9207 62.5737 -58.2528 -178.1647 -138.7773 43.2979 103.5586 -74.3661 -19.8448 162.2304 -177.9723 2.4199 -0.1943</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.8777"
                                 y3="-1.7639"
                                 z3="-0.2442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.1392"
                                 y3="-1.0422"
                                 z3="-0.0863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.4922"
                                 y3="-0.4831"
                                 z3="0.4327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.0329"
                                 y3="0.0388"
                                 z3="-0.0704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.8092"
                                 y3="0.8842"
                                 z3="-0.1463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.7255"
                                 y3="1.8786"
                                 z3="0.2422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.3099"
                                 y3="1.3553"
                                 z3="0.1055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.3312"
                                 y3="-1.5641"
                                 z3="-1.5290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.7945"
                                 y3="-2.2424"
                                 z3="0.8292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.3217"
                                 y3="-0.4447"
                                 z3="-0.2827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.2909"
                                 y3="2.4685"
                                 z3="0.1878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.3712"
                                 y3="0.0437"
                                 z3="0.3771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.8131"
                                 y3="-0.4061"
                                 z3="0.2114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.5082"
                                 y3="-0.3573"
                                 z3="1.5807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.4796"
                                 y3="0.4227"
                                 z3="-0.8661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.5541"
                                 y3="1.2120"
                                 z3="-0.7415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.4681"
                                 y3="-0.3988"
                                 z3="1.5283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.3098"
                                 y3="-1.1765"
                                 z3="0.1983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.7788"
                                 y3="1.2339"
                                 z3="0.2264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.8959"
                                 y3="0.8281"
                                 z3="-1.2375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.8747"
                                 y3="2.1899"
                                 z3="1.2841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.8598"
                                 y3="2.7725"
                                 z3="-0.3791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.5052"
                                 y3="-0.7471"
                                 z3="-2.2377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.4571"
                                 y3="-2.1223"
                                 z3="-1.8819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.1877"
                                 y3="-2.2455"
                                 z3="-1.5905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.6244"
                                 y3="-2.9578"
                                 z3="0.8691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.9156"
                                 y3="-2.7911"
                                 z3="0.4727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.5876"
                                 y3="-1.9126"
                                 z3="1.8540">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.4626"
                                 y3="-1.2184"
                                 z3="-1.0302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.7206"
                                 y3="3.4069"
                                 z3="-0.1834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.5854"
                                 y3="2.3072"
                                 z3="-0.4448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.0073"
                                 y3="2.6465"
                                 z3="1.2256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.2352"
                                 y3="0.7864"
                                 z3="1.1582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.5389"
                                 y3="0.6553"
                                 z3="1.9985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.5344"
                                 y3="-0.7387"
                                 z3="1.5146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.9936"
                                 y3="-1.0040"
                                 z3="2.3025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.0357"
                                 y3="0.3569"
                                 z3="-1.8595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.4299"
                                 y3="-2.3249"
                                 z3="0.4124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.9352"
                                 y3="1.7504"
                                 z3="-1.6030">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.0745"
                                 y3="1.3449"
                                 z3="0.1990">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 24 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.15989999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24O/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4/h6,9,11,16H,1,7-8,10H2,2-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,8,9,14,15,5,6,10,3,12,7,4,2,13,1/E:(3,4)/CRV:1.3,6.3,9.3,11.3,12.3,13.3/rA:40OCCC3CCC3CCC3CC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s2;s4;s7;s10;s1s12;s13;s13;s15;s3;s3;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s14;s14;s14;s15;s1;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 5.071003 0.000000 6.532554 1.553243 0.000000 4.309609 1.546840 2.563912 0.000000 7.192819 2.550199 1.518301 2.903154 0.000000 6.700764 2.997121 2.490331 2.519420 1.521239 0.000000 5.233325 2.544117 2.872143 1.356776 2.555746 1.515405 0.000000 5.368731 1.546165 2.522845 2.526338 3.176557 3.891633 3.498220 0.000000 4.817738 1.548366 2.476799 2.567720 3.845289 4.265439 3.701625 2.511821 0.000000 2.876614 2.540002 3.880606 1.453886 4.341534 3.867644 2.460248 3.137547 2.991045 0.000000 5.304702 3.976979 4.361220 2.553561 3.872992 2.505637 1.511406 4.834469 4.986460 3.013865 0.000000 2.433716 3.703623 4.892164 2.445399 5.274176 4.490880 2.997058 4.463855 3.930942 1.332412 2.945856 0.000000 1.433655 5.001852 6.309652 3.881889 6.756307 5.991402 4.484738 5.552817 4.998365 2.540216 4.230685 1.519491 0.000000 2.388789 5.927993 7.095021 4.848156 7.620249 6.756467 5.321964 6.724968 5.677762 3.692381 4.935431 2.485201 1.536401 0.000000 2.351651 5.858748 7.149360 4.598171 7.338781 6.469253 4.975245 6.176747 6.147596 3.326420 4.417315 2.476800 1.513981 2.568277 0.000000 3.451609 7.093023 8.306326 5.748160 8.390858 7.375947 5.926588 7.465537 7.396263 4.568190 5.090817 3.570300 2.560732 2.991525 1.339056 0.000000 6.728628 2.187892 1.099103 2.945766 2.136989 2.718834 3.123948 3.463748 2.586221 4.200525 4.484746 4.993986 6.417768 6.976620 7.394494 8.491311 0.000000 7.225026 2.193294 1.097368 3.505314 2.148449 3.441739 3.926579 2.654931 2.803732 4.713564 5.425651 5.813314 7.164453 7.981431 8.022789 9.228049 1.755613 0.000000 8.235913 3.499414 2.155455 3.943111 1.096047 2.152192 3.473129 4.111080 4.621047 5.393698 4.654780 6.265923 7.767031 8.546369 8.369753 9.382981 2.465479 2.455764 0.000000 7.320298 2.812344 2.161432 3.190907 1.096076 2.159375 2.961247 2.873305 4.256184 4.507750 4.209325 5.564581 6.973754 8.010501 7.395964 8.473246 3.055805 2.500251 1.757040 0.000000 7.145512 3.586841 2.872476 3.139129 2.150392 1.097599 2.129379 4.722440 4.584654 4.428651 2.820552 4.843190 6.343577 6.878780 6.937109 7.761856 2.667044 3.817214 2.378710 3.042337 0.000000 7.315465 3.893191 3.414364 3.302420 2.126319 1.096863 2.155338 4.517498 5.267264 4.525661 2.648214 5.091125 6.529470 7.361242 6.778401 7.585012 3.750380 4.246233 2.533077 2.364539 1.762350 0.000000 5.829540 2.202172 2.859178 2.735415 2.955590 3.618389 3.367405 1.095455 3.485239 3.450338 4.596331 4.742259 5.865039 7.133940 6.250404 7.477326 3.902723 3.061872 3.894279 2.327166 4.600606 3.995963 0.000000 4.647688 2.203646 3.490843 2.851637 4.193295 4.704024 4.008133 1.095526 2.734653 2.921628 5.169055 4.218284 5.055873 6.305476 5.646227 6.967969 4.317874 3.655088 5.171334 3.881734 5.534276 5.308959 1.765299 0.000000 6.231656 2.193149 2.700391 3.488824 3.502427 4.536587 4.400944 1.096212 2.792125 4.155612 5.811678 5.467674 6.529919 7.645710 7.217821 8.521184 3.635359 2.366786 4.235440 3.173826 5.294721 5.172556 1.769146 1.759281 0.000000 5.739158 2.194933 2.658507 3.520674 4.146776 4.877908 4.573164 2.789131 1.096414 4.040027 5.945933 5.021542 6.042363 6.699086 7.190098 8.456484 2.773960 2.542356 4.756559 4.515254 5.170463 5.869391 3.814919 3.103007 2.621891 0.000000 3.994773 2.206429 3.459383 2.883930 4.718465 5.013478 4.181261 2.741579 1.095732 2.758103 5.304226 3.643444 4.433927 5.169241 5.607021 6.885979 3.654127 3.768663 5.584407 4.990549 5.413576 5.954756 3.748471 2.506922 3.117196 1.762078 0.000000 4.935935 2.196958 2.773277 2.796242 4.093751 4.273864 3.716657 3.481247 1.096262 3.219572 4.863300 3.842244 4.932934 5.334869 6.207180 7.363438 2.435970 3.270101 4.767945 4.732553 4.337271 5.343724 4.352285 3.744056 3.812574 1.771278 1.769558 0.000000 2.597706 2.773330 4.280325 2.176761 4.842570 4.623245 3.324982 2.858956 3.098458 1.084998 3.955315 2.097366 2.779614 4.102922 3.438376 4.767658 4.761100 4.928161 5.921579 4.819508 5.301893 5.233503 3.238521 2.286411 3.833218 4.020251 2.575176 3.606084 0.000000 6.299891 4.670797 4.815957 3.384435 3.988087 2.556650 2.154020 5.395879 5.838939 3.991375 1.096825 4.000113 5.213624 5.929924 5.197423 5.740342 4.996201 5.834004 4.621564 4.224200 2.876594 2.239852 4.965950 5.830899 6.325831 6.726189 6.235679 5.761924 4.848756 0.000000 4.676402 4.332487 5.018227 2.811531 4.628881 3.408479 2.191143 4.966791 5.290166 2.769254 1.092750 2.533068 3.571448 4.443531 3.479257 4.127720 5.257986 6.042576 5.511545 4.785202 3.869773 3.477100 4.700537 5.085030 6.022955 6.304710 5.393280 5.273815 3.575979 1.727225 0.000000 5.463619 4.464869 4.761259 3.092205 4.421932 3.004154 2.157971 5.548473 5.225415 3.453887 1.094366 3.058552 4.268429 4.626577 4.623566 5.157583 4.630754 5.857305 5.089262 4.960686 2.918532 3.288039 5.461101 5.877285 6.486147 6.201703 5.566516 4.870727 4.498153 1.758786 1.799878 0.000000 3.341940 4.034741 4.948362 2.685636 5.211262 4.209406 2.812358 5.046296 4.296621 2.103873 2.469842 1.086378 2.192773 2.579357 3.044240 3.847739 4.864433 5.959984 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4.691919 4.190324 6.279412 4.930632 4.837753 2.758065 1.772863 1.750781 0.000000 2.670571 5.646354 6.969452 4.455959 7.075716 6.318555 4.872604 5.709911 6.108707 3.239546 4.440333 2.805536 2.218185 3.545182 1.090055 2.070425 7.372088 7.780889 8.135510 6.975385 6.940817 6.540919 5.662457 5.131490 6.750967 7.104170 5.564336 6.349458 3.128922 5.120703 3.436425 4.891965 3.540167 3.902104 3.851103 4.379048 0.000000 0.972815 4.771865 6.201928 4.220327 7.038241 6.654061 5.255869 5.197684 4.245714 2.909093 5.516329 2.594679 1.966987 2.529645 3.207139 4.284084 6.304086 6.840191 8.041456 7.258052 7.020118 7.388564 5.819596 4.518144 5.964507 5.114204 3.378365 4.288182 2.678751 6.567660 5.058984 5.589732 3.415218 3.553475 2.856536 2.373818 3.566591 0.000000 4.293012 7.755394 8.952858 6.395049 8.907121 7.880833 6.486629 7.986987 8.194322 5.276935 5.570884 4.419923 3.527867 4.076110 2.103469 1.085032 9.221689 9.863136 9.898246 8.886650 8.338048 7.956422 7.874002 7.479110 9.052562 9.242617 7.691919 8.241076 5.398706 6.061958 4.535660 5.752232 4.716304 4.014935 4.009450 5.158436 2.369754 5.190996 0.000000 3.832361 7.603756 8.762679 6.251305 8.902337 7.818357 6.385093 8.142030 7.774898 5.101354 5.481799 3.929284 2.860085 2.694416 2.128050 1.083060 8.819498 9.717126 9.853963 9.099379 8.067295 8.082410 8.232000 7.682019 9.184619 8.845073 7.284415 7.598283 5.417662 6.162894 4.636002 5.331471 3.996525 2.464105 2.522677 3.777855 3.061090 4.528452 1.852306 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9243760 0.2880072 0.2483870</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-9.89019 -9.88860 -9.88682 -9.88627 -9.88457 -9.88190 -9.87968 -9.87899 -9.87677 -9.87346 -9.87281 -0.94059 -0.77353 -0.73390 -0.71198 -0.70624 -0.67013 -0.65192 -0.61744 -0.61214 -0.60386 -0.57961 -0.53915 -0.51509 -0.49995 -0.48177 -0.44675 -0.44223 -0.42950 -0.41727 -0.39909 -0.39596 -0.39101 -0.37693 -0.37320 -0.36266 -0.35732 -0.35286 -0.34890 -0.34381 -0.33839 -0.33112 -0.31998 -0.31592 -0.30944 -0.30233 -0.30026 -0.29220 -0.27288 -0.26699 -0.26561 -0.25183 -0.24351 -0.23001 -0.21009 -0.18242</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.04385 -0.00980 0.02924 0.05940 0.07967 0.09629 0.09925 0.10632 0.11719 0.11900 0.12130 0.13107 0.13276 0.13749 0.13766 0.14187 0.15049 0.15420 0.15917 0.16276 0.16736 0.17914 0.18264 0.18497 0.18724 0.19138 0.19588 0.19677 0.20582 0.20785 0.20955 0.21546 0.21966 0.23002 0.23913 0.24267 0.24787 0.25010 0.25777 0.25972 0.27418 0.27905 0.28293 0.28787 0.30092 0.30379 0.31595 0.33218 0.33838 0.35546 0.36276 0.36499 0.37139 0.37647 0.38265 0.38925 0.39432 0.39968 0.40082 0.40701 0.41597 0.42264 0.43693 0.43873 0.45691 0.46225 0.46844 0.48171 0.49349 0.50134 0.50425 0.52716 0.53315 0.53896 0.54714 0.55621 0.56980 0.57987 0.59664 0.60641 0.62712 0.64021 0.65213 0.66760 0.69114 0.71388 0.73461 0.76041 0.81019 0.83181 0.85413 0.86999 0.88279 0.89445 0.91498 0.92465 0.94401 0.96557 0.97177 0.97832 1.01418 1.02250 1.03526 1.06818 1.07172 1.08836 1.10671 1.11231 1.11516 1.12885 1.13604 1.14409 1.14617 1.15918 1.17935 1.18531 1.18679 1.20956 1.23895 1.24867 1.26710 1.30634 1.31237 1.31446 1.34952 1.39957 1.42414 1.44712 1.45498 1.50870 1.76041 22.38222 22.45678 22.56713 22.59915 22.60246 22.60822 22.65242 22.65770 22.66895 22.67770 22.70787 22.71319 22.72624 22.78825 22.82209 41.55468</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="208">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="208">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="208">-18.74817 -9.95790 -9.90722 -9.89764 -9.89747 -9.89019 -9.88860 -9.88682 -9.88627 -9.88457 -9.88190 -9.87968 -9.87899 -9.87677 -9.87346 -9.87281 -0.94059 -0.77353 -0.73390 -0.71198 -0.70624 -0.67013 -0.65192 -0.61744 -0.61214 -0.60386 -0.57961 -0.53915 -0.51509 -0.49995 -0.48177 -0.44675 -0.44223 -0.42950 -0.41727 -0.39909 -0.39596 -0.39101 -0.37693 -0.37320 -0.36266 -0.35732 -0.35286 -0.34890 -0.34381 -0.33839 -0.33112 -0.31998 -0.31592 -0.30944 -0.30233 -0.30026 -0.29220 -0.27288 -0.26699 -0.26561 -0.25183 -0.24351 -0.23001 -0.21009 -0.18242 -0.04385 -0.00980 0.02924 0.05940 0.07967 0.09629 0.09925 0.10632 0.11719 0.11900 0.12130 0.13107 0.13276 0.13749 0.13766 0.14187 0.15049 0.15420 0.15917 0.16276 0.16736 0.17914 0.18264 0.18497 0.18724 0.19138 0.19588 0.19677 0.20582 0.20785 0.20955 0.21546 0.21966 0.23002 0.23913 0.24267 0.24787 0.25010 0.25777 0.25972 0.27418 0.27905 0.28293 0.28787 0.30092 0.30379 0.31595 0.33218 0.33838 0.35546 0.36276 0.36499 0.37139 0.37647 0.38265 0.38925 0.39432 0.39968 0.40082 0.40701 0.41597 0.42264 0.43693 0.43873 0.45691 0.46225 0.46844 0.48171 0.49349 0.50134 0.50425 0.52716 0.53315 0.53896 0.54714 0.55621 0.56980 0.57987 0.59664 0.60641 0.62712 0.64021 0.65213 0.66760 0.69114 0.71388 0.73461 0.76041 0.81019 0.83181 0.85413 0.86999 0.88279 0.89445 0.91498 0.92465 0.94401 0.96557 0.97177 0.97832 1.01418 1.02250 1.03526 1.06818 1.07172 1.08836 1.10671 1.11231 1.11516 1.12885 1.13604 1.14409 1.14617 1.15918 1.17935 1.18531 1.18679 1.20956 1.23895 1.24867 1.26710 1.30634 1.31237 1.31446 1.34952 1.39957 1.42414 1.44712 1.45498 1.50870 1.76041 22.38222 22.45678 22.56713 22.59915 22.60246 22.60822 22.65242 22.65770 22.66895 22.67770 22.70787 22.71319 22.72624 22.78825 22.82209 41.55468</array>
                     <matrix cols="208"
                             dataType="xsd:double"
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                            size="208">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  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  H  1S|2S|18  H  1S|2S|19  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="208">1.13229 0.85947 0.94250 0.91256 1.29568 0.97642 1.19263 0.48115 0.22921 0.41260 1.17436 0.81392 0.72189 0.53616 0.86112 0.85922 0.85451 0.02419 -0.02825 -0.03834 1.17428 0.81413 0.72336 0.63327 0.87810 0.88693 0.90647 0.15285 0.11323 0.17917 1.17434 0.81380 0.74482 0.44546 0.89435 0.91364 0.79793 -0.10883 -0.14665 0.19838 1.17423 0.81419 0.72237 0.61869 0.89710 0.87283 0.91632 0.16537 0.07188 0.21168 1.17423 0.81414 0.72552 0.62281 0.87182 0.90323 0.91766 0.08020 0.18364 0.21233 1.17441 0.81385 0.74671 0.43622 0.88599 0.91524 0.76387 -0.02278 -0.09516 0.21474 1.17424 0.81422 0.72631 0.69827 0.92129 0.91910 0.87645 0.23593 0.24774 0.15198 1.17425 0.81421 0.72612 0.70922 0.92163 0.88787 0.90350 0.22045 0.19242 0.21753 1.17432 0.81385 0.75144 0.51467 0.92797 0.86753 0.84953 0.04731 0.25924 0.17432 1.17417 0.81421 0.72410 0.73023 0.92510 0.89962 0.92244 0.20002 0.21175 0.24473 1.17440 0.81387 0.75231 0.52047 0.90093 0.85581 0.85717 -0.01667 0.18363 0.18504 1.17440 0.81387 0.74561 0.52352 0.91401 0.74390 0.88544 0.06166 -0.00983 0.00979 1.17422 0.81424 0.72631 0.71097 0.92154 0.92644 0.87940 0.23214 0.25733 0.16552 1.17447 0.81401 0.76525 0.43147 0.86473 0.81890 0.90113 0.07353 0.12576 0.09731 1.17441 0.81424 0.75423 0.58352 0.86482 0.83236 0.93508 0.17414 0.22642 0.22979 0.51862 0.27872 0.51964 0.27443 0.51972 0.27097 0.52012 0.26239 0.51652 0.26896 0.51845 0.26224 0.51577 0.25278 0.51667 0.26833 0.51530 0.26744 0.51510 0.26805 0.51695 0.26242 0.51495 0.26191 0.51937 0.20472 0.51629 0.26112 0.51260 0.21952 0.51422 0.26161 0.52251 0.23851 0.51382 0.27252 0.51152 0.23916 0.51372 0.26826 0.51759 0.24729 0.49783 0.16813 0.51718 0.26755 0.51990 0.25067</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.5427 0.8902 1.5726</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3760</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.4462 -97.7305 -97.8644</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.3405 4.8163 -2.4889</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.4325 1.2832 1.1493 4.3405 4.8163 -2.4889</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-18.4566 -3.3991 -6.4873 -4.9137 25.7300 15.3652 8.8187 4.7901 3.7416 -12.0401</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4610.2685 -1273.0907 -517.6979 96.3707 31.1200 -47.1814 -16.0584 -44.4473 -4.0789 -982.3946 -832.1395 -298.9285 -40.3028 10.2227 -3.5415</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.785318"
                                 y3="-1.808682"
                                 z3="-0.503615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.130923"
                                 y3="-1.007425"
                                 z3="-0.039789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.498274"
                                 y3="-0.482789"
                                 z3="0.485508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.063865"
                                 y3="0.124706"
                                 z3="-0.044766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.898844"
                                 y3="0.862671"
                                 z3="-0.143333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.845307"
                                 y3="1.93111"
                                 z3="0.206454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.401663"
                                 y3="1.458536"
                                 z3="0.045979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.303585"
                                 y3="-1.572734"
                                 z3="-1.483438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.685929"
                                 y3="-2.167626"
                                 z3="0.898119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.329871"
                                 y3="-0.35711"
                                 z3="-0.217938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.39711"
                                 y3="2.598444"
                                 z3="-0.017447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.448112"
                                 y3="0.067457"
                                 z3="0.437337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.853205"
                                 y3="-0.499065"
                                 z3="0.199039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.605772"
                                 y3="-0.669837"
                                 z3="1.53553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.563041"
                                 y3="0.408829"
                                 z3="-0.801372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.51822"
                                 y3="1.329748"
                                 z3="-0.526405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.435472"
                                 y3="-0.357139"
                                 z3="1.586295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.271739"
                                 y3="-1.252863"
                                 z3="0.293434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.896663"
                                 y3="1.178364"
                                 z3="0.217235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.974185"
                                 y3="0.76008"
                                 z3="-1.243078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.990962"
                                 y3="2.269111"
                                 z3="1.256776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.997169"
                                 y3="2.835612"
                                 z3="-0.416798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.675348"
                                 y3="-0.798289"
                                 z3="-2.177227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.348796"
                                 y3="-1.953408"
                                 z3="-1.889688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.02426"
                                 y3="-2.413094"
                                 z3="-1.481086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.487095"
                                 y3="-2.928926"
                                 z3="0.962769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.77279"
                                 y3="-2.669521"
                                 z3="0.530817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.480524"
                                 y3="-1.793755"
                                 z3="1.918194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.473013"
                                 y3="-1.184218"
                                 z3="-0.930543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.805721"
                                 y3="3.43308"
                                 z3="-0.619383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.566221"
                                 y3="2.290359"
                                 z3="-0.454286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.188498"
                                 y3="3.012721"
                                 z3="0.990616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.391468"
                                 y3="0.859314"
                                 z3="1.19557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.70656"
                                 y3="0.290689"
                                 z3="2.072607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.612401"
                                 y3="-1.08036"
                                 z3="1.349376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.053867"
                                 y3="-1.363023"
                                 z3="2.197526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.194618"
                                 y3="0.277332"
                                 z3="-1.828455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.266295"
                                 y3="-2.430214"
                                 z3="0.071395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.941609"
                                 y3="1.955586"
                                 z3="-1.319675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.912629"
                                 y3="1.487527"
                                 z3="0.483945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 24 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.15989999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24O/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4/h6,9,11,16H,1,7-8,10H2,2-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,8,9,14,15,5,6,10,3,12,7,4,2,13,1/E:(3,4)/CRV:1.3,6.3,9.3,11.3,12.3,13.3/rA:40OCCC3CCC3CCC3CC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s2;s4;s7;s10;s1s12;s13;s13;s15;s3;s3;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s14;s14;s14;s15;s1;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 5.002657 0.000000 6.497684 1.555901 0.000000 4.331829 1.555750 2.564487 0.000000 7.207216 2.575563 1.538233 2.931112 0.000000 6.796630 3.034133 2.516177 2.549459 1.540732 0.000000 5.339249 2.572963 2.890970 1.378928 2.574259 1.527477 0.000000 5.187742 1.559972 2.547943 2.547153 3.204986 3.927610 3.513001 0.000000 4.699548 1.556842 2.508688 2.555539 3.894139 4.315344 3.735773 2.531247 0.000000 2.866687 2.551501 3.894269 1.484801 4.401757 3.936726 2.522782 3.164542 2.930358 0.000000 5.457744 4.001112 4.400475 2.562164 3.910358 2.547377 1.520704 4.814821 5.021428 3.050245 0.000000 2.488656 3.767295 4.977130 2.558462 5.436864 4.686145 3.195227 4.522702 3.876870 1.363857 3.165055 0.000000 1.487759 5.015676 6.357957 3.973911 6.896500 6.195066 4.686100 5.529555 4.886363 2.561491 4.495106 1.533630 0.000000 2.475526 5.958630 7.183663 4.993410 7.841329 7.081510 5.641200 6.697007 5.536404 3.728804 5.395968 2.530835 1.543285 0.000000 2.368727 5.916672 7.232787 4.696960 7.504580 6.663330 5.144723 6.229696 6.089177 3.373491 4.592575 2.474644 1.526094 2.574191 0.000000 3.585138 7.064720 8.280908 5.730948 8.438713 7.424301 5.948884 7.475115 7.263081 4.525805 5.101872 3.456551 2.577422 3.013715 1.355015 0.000000 6.721081 2.183774 1.109714 2.918400 2.166625 2.736484 3.131394 3.490287 2.610048 4.175292 4.532009 5.034856 6.441435 7.048367 7.434168 8.400614 0.000000 7.123642 2.180452 1.108221 3.507497 2.192099 3.489979 3.956040 2.670809 2.808709 4.715791 5.471925 5.872022 7.165329 7.996118 8.083538 9.198119 1.781335 0.000000 8.273748 3.534551 2.187897 3.983614 1.106938 2.185132 3.510391 4.145465 4.687010 5.464770 4.724158 6.445054 7.929347 8.800292 8.555485 9.445418 2.523326 2.511414 0.000000 7.268854 2.823047 2.181565 3.210859 1.107087 2.178720 2.960976 2.879358 4.288625 4.563324 4.204428 5.718814 7.090727 8.198846 7.558324 8.541609 3.089295 2.549774 1.777201 0.000000 7.286480 3.627179 2.902615 3.163256 2.182345 1.112941 2.156138 4.768756 4.638575 4.483274 2.908637 5.022364 6.552548 7.227172 7.116992 7.774956 2.683908 3.869459 2.429417 3.081099 0.000000 7.417154 3.957455 3.475205 3.350386 2.186390 1.108887 2.157810 4.588279 5.336736 4.615432 2.641219 5.305917 6.762116 7.726486 7.005250 7.665553 3.794490 4.341035 2.599335 2.438265 1.766865 0.000000 5.800065 2.215577 2.804801 2.827754 2.896974 3.627732 3.414407 1.104227 3.508816 3.614526 4.625236 4.958668 6.025038 7.297503 6.501354 7.681222 3.864777 2.976452 3.817702 2.233411 4.615293 4.050669 0.000000 4.362688 2.220076 3.524846 2.793471 4.181245 4.660776 3.923132 1.105249 2.816277 2.856718 5.013018 4.161927 4.912709 6.158524 5.557943 6.859995 4.357150 3.714887 5.180201 3.830639 5.516032 5.274586 1.782336 0.000000 5.922158 2.202565 2.796114 3.513772 3.644875 4.663895 4.467019 1.107060 2.740803 4.131925 5.844627 5.462196 6.405538 7.489743 7.198457 8.474035 3.715490 2.459931 4.391897 3.320849 5.424024 5.355591 1.792749 1.784782 0.000000 5.586016 2.196395 2.689581 3.516445 4.194366 4.931559 4.611777 2.803010 1.107080 3.992945 5.990048 4.973956 5.916613 6.523387 7.131406 8.332370 2.811101 2.538139 4.819924 4.548183 5.230670 5.949226 3.799294 3.222402 2.554811 0.000000 3.804107 2.220964 3.494583 2.867704 4.764774 5.056316 4.203736 2.757444 1.104822 2.669034 5.309725 3.525931 4.238962 4.917316 5.481824 6.716149 3.681170 3.782315 5.648971 5.015755 5.462360 6.012680 3.801939 2.589101 3.030284 1.786817 0.000000 4.905384 2.207948 2.800453 2.776205 4.141832 4.320568 3.753506 3.506763 1.105678 3.147148 4.920559 3.772791 4.838690 5.223029 6.138808 7.191472 2.448641 3.274644 4.837020 4.768025 4.384721 5.402170 4.380758 3.813504 3.784416 1.792940 1.786804 0.000000 2.432895 2.757750 4.274146 2.204513 4.891073 4.691405 3.384103 2.857645 2.995351 1.101093 3.987404 2.094900 2.722261 4.019986 3.478902 4.779859 4.721736 4.900562 5.977676 4.863697 5.358075 5.335273 3.408129 2.197862 3.747552 3.923121 2.427699 3.507584 0.000000 6.354922 4.670136 4.879002 3.367812 4.049820 2.664175 2.167182 5.296071 5.869027 3.976967 1.107207 4.186149 5.433169 6.398348 5.316511 5.725120 5.113352 5.899540 4.745469 4.192027 3.106457 2.280450 4.881277 5.560833 6.312067 6.767965 6.210135 5.849313 4.801190 0.000000 4.661434 4.280394 5.009360 2.741338 4.698063 3.493445 2.194256 4.921222 5.174438 2.668485 1.101704 2.552258 3.665790 4.686256 3.555496 4.067711 5.214093 6.043125 5.615209 4.855845 3.947370 3.605060 4.797504 4.872087 6.005692 6.210614 5.231040 5.147603 3.508304 1.793124 0.000000 5.858519 4.582174 4.840284 3.190441 4.435676 2.973790 2.186230 5.623250 5.393223 3.617329 1.109655 3.414556 4.712876 5.315511 4.905662 5.223691 4.717376 5.945933 5.111731 4.939150 2.911632 3.146556 5.544678 5.857037 6.602297 6.370832 5.730679 5.062800 4.662912 1.774757 1.783017 0.000000 3.456625 4.173496 5.120059 2.847234 5.457113 4.480776 3.079319 5.171592 4.326802 2.145852 2.773985 1.097800 2.230458 2.712383 2.984367 3.600428 4.993173 6.111224 6.371775 5.894666 4.604016 5.075985 5.537364 4.993923 6.113247 5.426621 4.192682 3.976091 3.088680 3.840047 2.334726 2.678705 0.000000 3.448618 6.342202 7.418005 5.221855 7.942275 7.007173 5.618277 7.227701 6.041662 4.131376 5.151133 2.797236 2.205036 1.105088 2.879985 2.914326 7.187824 8.318730 8.845667 8.379018 7.031112 7.590373 7.744399 6.803851 8.077321 7.068170 5.586103 5.592369 4.652966 6.122264 4.499511 4.873566 2.540114 0.000000 2.702269 6.885312 8.178411 5.967898 8.856910 8.123585 6.656861 7.489869 6.407397 4.617318 6.363726 3.487409 2.180814 1.102944 2.818610 3.055495 8.083777 8.948336 9.838997 9.156282 8.308951 8.738408 8.101098 6.840294 8.252653 7.346394 5.674130 6.160862 4.726875 7.321421 5.566554 6.319071 3.763031 1.795380 0.000000 2.750799 5.658099 6.829083 4.919037 7.666390 7.043858 5.695797 6.503520 4.980112 3.777100 5.701629 2.779026 2.186467 1.106050 3.520243 4.100628 6.595220 7.569822 8.578527 8.107950 7.114588 7.815259 7.230581 6.036333 7.181815 5.888883 4.373576 4.563360 4.059261 6.770082 5.154386 5.578235 2.950639 1.782240 1.796743 0.000000 2.504832 5.762926 7.122290 4.619471 7.314333 6.584567 5.102405 5.811369 6.101783 3.347097 4.644117 2.868475 2.197746 3.518888 1.099057 2.134207 7.484729 7.911409 8.394374 7.208845 7.193555 6.846590 5.977884 5.061873 6.784798 7.095977 5.476352 6.339064 3.217065 5.236727 3.584563 5.184109 3.568583 3.934533 3.735244 4.349610 0.000000 0.993138 4.623010 6.098705 4.198937 6.992721 6.720703 5.345740 4.902712 4.046294 2.851528 5.691135 2.653619 2.022397 2.652700 3.240901 4.423330 6.253216 6.646905 8.021911 7.130877 7.150352 7.461321 5.669155 4.140298 5.513661 4.861890 3.082917 4.225446 2.402550 6.655274 5.044839 6.041235 3.584702 3.671856 2.993251 2.505913 3.435407 0.000000 4.414211 7.774204 8.968612 6.406499 8.985091 7.935095 6.507624 8.060317 8.114416 5.275463 5.532720 4.342424 3.562757 4.102377 2.135777 1.095540 9.163452 9.888481 9.987881 8.995915 8.346381 8.038273 8.144769 7.427943 9.086610 9.178979 7.580916 8.110804 5.475230 5.975383 4.472694 5.724769 4.486844 3.975525 4.055759 5.191092 2.475353 5.322370 0.000000 4.045457 7.490709 8.638602 6.152666 8.855845 7.775560 6.329529 8.081433 7.554644 4.989689 5.447831 3.744550 2.875578 2.732750 2.153374 1.096021 8.620254 9.586379 9.817786 9.082250 7.979655 8.074254 8.359677 7.528587 9.059272 8.630774 7.043241 7.327775 5.371145 6.140199 4.518416 5.348311 3.646867 2.326128 2.726381 3.810117 3.124634 4.745733 1.863589 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8961908 0.2844535 0.2424396</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= 205 205 205 205 205 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 10440 NPrTT= 51768 LenC2= 9617 LenP2D= 31239.</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= 208 RedAO= T EigKep= 1.11D-03 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 205 205 205 205 205 MxSgAt= 40 MxSgA2= 40.</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">-659.800320344876</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.938159531006</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137839186130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.219669159515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.281509628509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.225914750681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006245591166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.232934698824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007019948142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.233801101242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000866402418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.233825540479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024439237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.233829854646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004314167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.234253504900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000423650254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.234253818991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000314091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.234253881457</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.234254117500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000236043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.234254124563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.234254124900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.234254125058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.234254125094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</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">-660.234254125</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.575420381530e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.821726633975e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.360410057671e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=240953194.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      150918 IEndB=      150918 NGot=   939524096 MDV=   703135463</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   703135463 LenY=   703091758</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  21736 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-6.06943118e-01 3.50217332e-01 6.18707620e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008544449 -0.019744127 -0.028239714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009603004 -0.002806318 0.000499137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001778204 0.001155220 -0.001273433</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013333740 -0.014607056 0.001459936</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003764571 0.000045435 0.000634470</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001587274 -0.002905705 -0.001509928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008527747 0.018679446 -0.000380904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000721256 -0.000322980 -0.003223842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006372126 0.001726453 -0.000800280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012268362 -0.005020217 -0.009479968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003808966 0.004324878 -0.009992010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028578163 0.006022505 0.014624289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000236791 0.013235709 0.013343398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007039126 0.004628150 0.002430949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004853234 -0.005095013 -0.004000566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006886000 0.006433653 0.003238307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002387322 0.000202924 0.006867720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002159449 -0.007457877 -0.002044553</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007024776 0.002607929 0.001524561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000261216 -0.000821959 -0.007061666</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001850854 0.005080473 0.008160750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003434136 0.008314291 -0.001629679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001068065 0.004899135 -0.003365319</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006217643 -0.002572847 -0.001976637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005251456 -0.004567481 0.000996579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006204472 -0.002704052 -0.001099019</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006092536 -0.002686270 -0.002085612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001147160 0.002422612 0.005700831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003380657 -0.008589640 -0.004463858</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006502971 0.005972228 0.000743589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008987053 -0.005610950 0.001805947</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006283427 0.002057259 0.006062267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001686399 0.004268298 0.003553662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000006978 0.005438221 0.002847877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005126310 0.000028178 -0.003326892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006342757 -0.002212407 0.003021962</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007136762 -0.005100349 -0.003637723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008837841 -0.010877767 0.009686876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003798363 0.004469693 -0.004629014</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005021322 0.001690324 0.007017511</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.028578163</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007105117</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">-660.248804956767</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.248845349014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040392247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.248844074778</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001274236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.248845725321</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001650542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.248845746413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.248845757996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.248845758530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000534</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.248845758526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.248845758548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-660.248845759</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.566272417472e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.795699706146e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.347940234659e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=240953194.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      150918 IEndB=      150918 NGot=   939524096 MDV=   703135463</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   703135463 LenY=   703091758</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  21736 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </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="208">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="208">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="208">-18.754826 -9.964509 -9.911123 -9.902914 -9.902725 -9.897353 -9.896724 -9.896529 -9.891249 -9.891189 -9.887946 -9.887210 -9.884850 -9.879590 -9.877781 -9.877705 -0.923657 -0.766793 -0.731555 -0.707454 -0.699282 -0.666003 -0.648530 -0.612414 -0.609964 -0.602025 -0.576360 -0.539053 -0.512363 -0.496324 -0.474679 -0.443926 -0.437442 -0.424878 -0.413231 -0.396186 -0.392496 -0.390665 -0.374962 -0.368879 -0.359073 -0.356142 -0.349199 -0.345526 -0.342355 -0.338723 -0.328617 -0.321321 -0.316900 -0.308322 -0.303317 -0.300836 -0.294833 -0.273393 -0.272406 -0.265660 -0.253254 -0.242994 -0.225962 -0.215545 -0.181962 -0.047929 -0.013775 0.023170 0.047927 0.077956 0.090927 0.096735 0.103556 0.109494 0.115678 0.119375 0.122556 0.129074 0.131364 0.134070 0.141551 0.145900 0.148472 0.152795 0.159456 0.160902 0.171383 0.176764 0.181380 0.183094 0.185275 0.190070 0.190875 0.198034 0.201525 0.206846 0.209530 0.213596 0.216120 0.232372 0.237644 0.239910 0.245354 0.252180 0.258959 0.261664 0.271074 0.278260 0.284872 0.297656 0.299600 0.309821 0.326153 0.335424 0.343425 0.352126 0.358276 0.361747 0.367912 0.370605 0.377130 0.382904 0.389033 0.397411 0.404872 0.410040 0.414437 0.420954 0.442645 0.444230 0.453803 0.465474 0.471346 0.488970 0.489944 0.501981 0.509282 0.514535 0.521985 0.527768 0.553512 0.558746 0.574381 0.588784 0.599237 0.609298 0.625858 0.647931 0.653700 0.680837 0.723041 0.743501 0.751401 0.794867 0.812632 0.835791 0.853896 0.879171 0.888370 0.894465 0.909789 0.928659 0.951960 0.974656 0.979631 1.002684 1.011483 1.025131 1.049282 1.063747 1.076553 1.090911 1.100147 1.114024 1.119168 1.131656 1.138060 1.145908 1.151360 1.175105 1.180458 1.186617 1.198128 1.223939 1.240801 1.250007 1.291038 1.301180 1.318863 1.337273 1.368514 1.405548 1.414707 1.440090 1.480595 1.746453 22.377245 22.450803 22.562795 22.587791 22.592623 22.605546 22.641743 22.646606 22.660610 22.668927 22.691948 22.695732 22.718144 22.769382 22.794681 41.540430</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="208">29.117924 15.960751 15.959999 15.955729 15.956387 15.953410 15.955151 15.954859 15.956993 15.956640 15.955735 15.957756 15.957177 15.955562 15.956231 15.956441 2.484099 1.363887 1.594985 1.390820 1.461032 1.543784 1.487144 1.421137 1.344163 1.409804 1.484326 1.396253 1.376793 1.371465 1.493167 1.198592 1.262915 1.020466 1.049797 1.105380 1.186660 1.155459 1.043155 0.965819 1.178969 1.266249 1.154431 1.026233 1.152202 1.028895 1.179631 1.219763 1.223535 1.354386 1.200098 1.176588 1.250511 1.427906 1.633513 1.378016 1.378763 1.475209 1.171377 2.105534 1.253965 1.414189 1.431922 1.445573 1.360429 1.039021 1.409875 1.118095 1.145327 1.264439 1.132576 1.131167 1.186031 1.050358 1.083473 1.122187 1.090163 1.145350 1.330601 1.071188 1.217242 1.156079 1.299479 1.237800 1.055166 1.377844 1.103338 1.067633 1.172336 1.083839 1.247940 1.363993 1.322242 1.128751 1.301187 1.399393 1.352271 1.273342 1.346337 1.463760 1.404951 1.275385 1.518701 1.253915 1.375723 1.340676 1.281563 1.519554 1.620107 1.708523 1.462202 1.822153 1.618298 1.641096 1.928331 1.772396 1.816163 1.955371 2.212254 1.886595 1.824723 1.948709 2.123487 2.085670 1.544551 1.773045 2.150222 2.290665 1.649905 2.053901 1.767090 2.251953 2.288822 1.854205 2.131566 1.819270 2.232655 2.259781 2.396664 2.043686 1.949085 2.709069 2.364212 2.003336 1.988850 2.152459 2.017462 2.437999 2.333353 2.362736 2.632839 2.515998 2.574599 3.020154 3.008005 2.989516 2.986100 3.104668 3.059066 2.984246 3.041957 3.035124 3.084448 2.737809 2.817758 2.623728 2.665986 2.618159 2.634859 2.707125 2.785203 2.703361 2.711066 2.750745 2.697970 2.678541 2.714165 2.654600 2.760460 2.912611 2.790808 2.880827 2.689838 2.824061 2.814691 2.821996 2.911614 3.017083 2.934186 2.952087 2.888430 4.989013 57.408560 57.400490 57.409467 57.408916 57.405237 57.400023 57.389997 57.394058 57.387861 57.400057 57.393085 57.381818 57.392676 57.407612 57.397815 105.847385</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.566272417472D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3162.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-25T02:06:13.000+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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.434505 0.221222 -0.461792 0.272755 -0.464665 -0.505578 0.166917 -0.765538 -0.767202 -0.380192 -0.846359 -0.226961 0.137623 -0.808113 -0.066571 -0.589006 0.202663 0.205937 0.209312 0.217498 0.214519 0.219317 0.231448 0.215006 0.217262 0.216847 0.220629 0.223141 0.275907 0.222588 0.267889 0.224172 0.238975 0.213665 0.249313 0.218015 0.235121 0.334044 0.215266 0.229432</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-9.89735 -9.89672 -9.89653 -9.89125 -9.89119 -9.88795 -9.88721 -9.88485 -9.87959 -9.87778 -9.87771 -0.92366 -0.76679 -0.73155 -0.70745 -0.69928 -0.66600 -0.64853 -0.61241 -0.60996 -0.60202 -0.57636 -0.53905 -0.51236 -0.49632 -0.47468 -0.44393 -0.43744 -0.42488 -0.41323 -0.39619 -0.39250 -0.39067 -0.37496 -0.36888 -0.35907 -0.35614 -0.34920 -0.34553 -0.34236 -0.33872 -0.32862 -0.32132 -0.31690 -0.30832 -0.30332 -0.30084 -0.29483 -0.27339 -0.27241 -0.26566 -0.25325 -0.24299 -0.22596 -0.21555 -0.18196</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.04793 -0.01377 0.02317 0.04793 0.07796 0.09093 0.09674 0.10356 0.10949 0.11568 0.11937 0.12256 0.12907 0.13136 0.13407 0.14155 0.14590 0.14847 0.15280 0.15946 0.16090 0.17138 0.17676 0.18138 0.18309 0.18528 0.19007 0.19088 0.19803 0.20152 0.20685 0.20953 0.21360 0.21612 0.23237 0.23764 0.23991 0.24535 0.25218 0.25896 0.26166 0.27107 0.27826 0.28487 0.29766 0.29960 0.30982 0.32615 0.33542 0.34342 0.35213 0.35828 0.36175 0.36791 0.37060 0.37713 0.38290 0.38903 0.39741 0.40487 0.41004 0.41444 0.42095 0.44265 0.44423 0.45380 0.46547 0.47135 0.48897 0.48994 0.50198 0.50928 0.51453 0.52199 0.52777 0.55351 0.55875 0.57438 0.58878 0.59924 0.60930 0.62586 0.64793 0.65370 0.68084 0.72304 0.74350 0.75140 0.79487 0.81263 0.83579 0.85390 0.87917 0.88837 0.89446 0.90979 0.92866 0.95196 0.97466 0.97963 1.00268 1.01148 1.02513 1.04928 1.06375 1.07655 1.09091 1.10015 1.11402 1.11917 1.13166 1.13806 1.14591 1.15136 1.17511 1.18046 1.18662 1.19813 1.22394 1.24080 1.25001 1.29104 1.30118 1.31886 1.33727 1.36851 1.40555 1.41471 1.44009 1.48059 1.74645 22.37725 22.45080 22.56280 22.58779 22.59262 22.60555 22.64174 22.64661 22.66061 22.66893 22.69195 22.69573 22.71814 22.76938 22.79468 41.54043</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="208">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="208">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="208">-18.75483 -9.96451 -9.91112 -9.90291 -9.90273 -9.89735 -9.89672 -9.89653 -9.89125 -9.89119 -9.88795 -9.88721 -9.88485 -9.87959 -9.87778 -9.87771 -0.92366 -0.76679 -0.73155 -0.70745 -0.69928 -0.66600 -0.64853 -0.61241 -0.60996 -0.60202 -0.57636 -0.53905 -0.51236 -0.49632 -0.47468 -0.44393 -0.43744 -0.42488 -0.41323 -0.39619 -0.39250 -0.39067 -0.37496 -0.36888 -0.35907 -0.35614 -0.34920 -0.34553 -0.34236 -0.33872 -0.32862 -0.32132 -0.31690 -0.30832 -0.30332 -0.30084 -0.29483 -0.27339 -0.27241 -0.26566 -0.25325 -0.24299 -0.22596 -0.21555 -0.18196 -0.04793 -0.01377 0.02317 0.04793 0.07796 0.09093 0.09674 0.10356 0.10949 0.11568 0.11937 0.12256 0.12907 0.13136 0.13407 0.14155 0.14590 0.14847 0.15280 0.15946 0.16090 0.17138 0.17676 0.18138 0.18309 0.18528 0.19007 0.19088 0.19803 0.20152 0.20685 0.20953 0.21360 0.21612 0.23237 0.23764 0.23991 0.24535 0.25218 0.25896 0.26166 0.27107 0.27826 0.28487 0.29766 0.29960 0.30982 0.32615 0.33542 0.34342 0.35213 0.35828 0.36175 0.36791 0.37060 0.37713 0.38290 0.38903 0.39741 0.40487 0.41004 0.41444 0.42095 0.44265 0.44423 0.45380 0.46547 0.47135 0.48897 0.48994 0.50198 0.50928 0.51453 0.52199 0.52777 0.55351 0.55875 0.57438 0.58878 0.59924 0.60930 0.62586 0.64793 0.65370 0.68084 0.72304 0.74350 0.75140 0.79487 0.81263 0.83579 0.85390 0.87917 0.88837 0.89446 0.90979 0.92866 0.95196 0.97466 0.97963 1.00268 1.01148 1.02513 1.04928 1.06375 1.07655 1.09091 1.10015 1.11402 1.11917 1.13166 1.13806 1.14591 1.15136 1.17511 1.18046 1.18662 1.19813 1.22394 1.24080 1.25001 1.29104 1.30118 1.31886 1.33727 1.36851 1.40555 1.41471 1.44009 1.48059 1.74645 22.37725 22.45080 22.56280 22.58779 22.59262 22.60555 22.64174 22.64661 22.66061 22.66893 22.69195 22.69573 22.71814 22.76938 22.79468 41.54043</array>
                        <matrix cols="208"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                  <atom elementType="H"
                        id="a40"
                        x3="4.91262941"
                        y3="1.48752735"
                        z3="0.48394541"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.15989999999994</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H24O/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4/h6,9,11,16H,1,7-8,10H2,2-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,8,9,14,15,5,6,10,3,12,7,4,2,13,1/E:(3,4)/CRV:1.3,6.3,9.3,11.3,12.3,13.3/rA:40OCCC3CCC3CCC3CC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s2;s4;s7;s10;s1s12;s13;s13;s15;s3;s3;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s14;s14;s14;s15;s1;s16;s16;/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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000100944</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H24O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.78532"
                        y3="-1.80868"
                        z3="-0.50362"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-2.13092"
                        y3="-1.00743"
                        z3="-0.03979"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-3.49827"
                        y3="-0.48279"
                        z3="0.48551"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.06387"
                        y3="0.12471"
                        z3="-0.04477"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-3.89884"
                        y3="0.86267"
                        z3="-0.14333"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.84531"
                        y3="1.93111"
                        z3="0.20645"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.40166"
                        y3="1.45854"
                        z3="0.04598"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.30358"
                        y3="-1.57273"
                        z3="-1.48344"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.68593"
                        y3="-2.16763"
                        z3="0.89812"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.32987"
                        y3="-0.35711"
                        z3="-0.21794"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.39711"
                        y3="2.59844"
                        z3="-0.01745"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.44811"
                        y3="0.06746"
                        z3="0.43734"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.85321"
                        y3="-0.49907"
                        z3="0.19904"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.60577"
                        y3="-0.66984"
                        z3="1.53553"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.56304"
                        y3="0.40883"
                        z3="-0.80137"/>
                  <atom elementType="C"
                        id="a16"
                        x3="4.51822"
                        y3="1.32975"
                        z3="-0.52641"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.43547"
                        y3="-0.35714"
                        z3="1.5863"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-4.27174"
                        y3="-1.25286"
                        z3="0.29343"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-4.89666"
                        y3="1.17836"
                        z3="0.21724"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.97419"
                        y3="0.76008"
                        z3="-1.24308"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-2.99096"
                        y3="2.26911"
                        z3="1.25678"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.99717"
                        y3="2.83561"
                        z3="-0.4168"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.67535"
                        y3="-0.79829"
                        z3="-2.17723"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.3488"
                        y3="-1.95341"
                        z3="-1.88969"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.02426"
                        y3="-2.41309"
                        z3="-1.48109"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.4871"
                        y3="-2.92893"
                        z3="0.96277"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.77279"
                        y3="-2.66952"
                        z3="0.53082"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.48052"
                        y3="-1.79376"
                        z3="1.91819"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.47301"
                        y3="-1.18422"
                        z3="-0.93054"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.80572"
                        y3="3.43308"
                        z3="-0.61938"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.56622"
                        y3="2.29036"
                        z3="-0.45429"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.1885"
                        y3="3.01272"
                        z3="0.99062"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.39147"
                        y3="0.85931"
                        z3="1.19557"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.70656"
                        y3="0.29069"
                        z3="2.07261"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.6124"
                        y3="-1.08036"
                        z3="1.34938"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.05387"
                        y3="-1.36302"
                        z3="2.19753"/>
                  <atom elementType="H"
                        id="a37"
                        x3="3.19462"
                        y3="0.27733"
                        z3="-1.82846"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.26629"
                        y3="-2.43021"
                        z3="0.0714"/>
                  <atom elementType="H"
                        id="a39"
                        x3="4.94161"
                        y3="1.95559"
                        z3="-1.31968"/>
                  <atom elementType="H"
                        id="a40"
                        x3="4.91263"
                        y3="1.48753"
                        z3="0.48395"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a38" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a22" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a32" order="S"/>
                  <bond atomRefs2="a11 a30" order="S"/>
                  <bond atomRefs2="a11 a31" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a36" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a16 a40" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
               </bondArray>
               <formula concise="C 15 H 24 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.15989999999994</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/C15H24O/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4/h6,9,11,16H,1,7-8,10H2,2-5H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,8,9,14,15,5,6,10,3,12,7,4,2,13,1/E:(3,4)/CRV:1.3,6.3,9.3,11.3,12.3,13.3/rA:40OCCC3CCC3CCC3CC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s2;s4;s7;s10;s1s12;s13;s13;s15;s3;s3;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s14;s14;s14;s15;s1;s16;s16;/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-16847.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=000100944-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000100944</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">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 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="40">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000230 0.000050 0.096424 0.022552</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.099322e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1130.8834181982</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">480</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">208</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">61</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">61</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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="2.785318"
                                 y3="-1.808682"
                                 z3="-0.503615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.130923"
                                 y3="-1.007425"
                                 z3="-0.039789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-3.498274"
                                 y3="-0.482789"
                                 z3="0.485508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.063865"
                                 y3="0.124706"
                                 z3="-0.044766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-3.898844"
                                 y3="0.862671"
                                 z3="-0.143333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.845307"
                                 y3="1.93111"
                                 z3="0.206454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.401663"
                                 y3="1.458536"
                                 z3="0.045979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.303585"
                                 y3="-1.572734"
                                 z3="-1.483438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.685929"
                                 y3="-2.167626"
                                 z3="0.898119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.329871"
                                 y3="-0.35711"
                                 z3="-0.217938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.39711"
                                 y3="2.598444"
                                 z3="-0.017447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.448112"
                                 y3="0.067457"
                                 z3="0.437337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.853205"
                                 y3="-0.499065"
                                 z3="0.199039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.605772"
                                 y3="-0.669837"
                                 z3="1.53553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.563041"
                                 y3="0.408829"
                                 z3="-0.801372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.51822"
                                 y3="1.329748"
                                 z3="-0.526405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.435472"
                                 y3="-0.357139"
                                 z3="1.586295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.271739"
                                 y3="-1.252863"
                                 z3="0.293434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.896663"
                                 y3="1.178364"
                                 z3="0.217235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.974185"
                                 y3="0.76008"
                                 z3="-1.243078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.990962"
                                 y3="2.269111"
                                 z3="1.256776">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.997169"
                                 y3="2.835612"
                                 z3="-0.416798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.675348"
                                 y3="-0.798289"
                                 z3="-2.177227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.348796"
                                 y3="-1.953408"
                                 z3="-1.889688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.02426"
                                 y3="-2.413094"
                                 z3="-1.481086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.487095"
                                 y3="-2.928926"
                                 z3="0.962769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.77279"
                                 y3="-2.669521"
                                 z3="0.530817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.480524"
                                 y3="-1.793755"
                                 z3="1.918194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.473013"
                                 y3="-1.184218"
                                 z3="-0.930543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.805721"
                                 y3="3.43308"
                                 z3="-0.619383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.566221"
                                 y3="2.290359"
                                 z3="-0.454286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.188498"
                                 y3="3.012721"
                                 z3="0.990616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.391468"
                                 y3="0.859314"
                                 z3="1.19557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.70656"
                                 y3="0.290689"
                                 z3="2.072607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.612401"
                                 y3="-1.08036"
                                 z3="1.349376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.053867"
                                 y3="-1.363023"
                                 z3="2.197526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="3.194618"
                                 y3="0.277332"
                                 z3="-1.828455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.266295"
                                 y3="-2.430214"
                                 z3="0.071395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="4.941609"
                                 y3="1.955586"
                                 z3="-1.319675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.912629"
                                 y3="1.487527"
                                 z3="0.483945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 24 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.15989999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24O/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4/h6,9,11,16H,1,7-8,10H2,2-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,8,9,14,15,5,6,10,3,12,7,4,2,13,1/E:(3,4)/CRV:1.3,6.3,9.3,11.3,12.3,13.3/rA:40OCCC3CCC3CCC3CC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s2;s4;s7;s10;s1s12;s13;s13;s15;s3;s3;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s14;s14;s14;s15;s1;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 5.002657 0.000000 6.497683 1.555901 0.000000 4.331829 1.555750 2.564486 0.000000 7.207215 2.575563 1.538233 2.931111 0.000000 6.796630 3.034134 2.516177 2.549459 1.540731 0.000000 5.339249 2.572963 2.890970 1.378929 2.574259 1.527477 0.000000 5.187741 1.559971 2.547942 2.547152 3.204985 3.927610 3.513001 0.000000 4.699548 1.556842 2.508688 2.555539 3.894139 4.315344 3.735773 2.531247 0.000000 2.866687 2.551500 3.894268 1.484801 4.401757 3.936726 2.522783 3.164541 2.930359 0.000000 5.457744 4.001112 4.400475 2.562165 3.910358 2.547378 1.520704 4.814821 5.021428 3.050245 0.000000 2.488656 3.767295 4.977130 2.558462 5.436863 4.686145 3.195228 4.522702 3.876871 1.363857 3.165054 0.000000 1.487759 5.015675 6.357957 3.973911 6.896500 6.195066 4.686100 5.529555 4.886363 2.561491 4.495106 1.533630 0.000000 2.475525 5.958629 7.183662 4.993410 7.841328 7.081510 5.641200 6.697006 5.536404 3.728804 5.395967 2.530835 1.543285 0.000000 2.368727 5.916672 7.232787 4.696960 7.504580 6.663331 5.144723 6.229696 6.089177 3.373492 4.592575 2.474643 1.526093 2.574191 0.000000 3.585138 7.064720 8.280908 5.730949 8.438713 7.424301 5.948884 7.475115 7.263082 4.525805 5.101872 3.456550 2.577421 3.013715 1.355015 0.000000 6.721081 2.183774 1.109713 2.918399 2.166625 2.736483 3.131394 3.490287 2.610048 4.175292 4.532009 5.034856 6.441435 7.048367 7.434167 8.400613 0.000000 7.123642 2.180452 1.108221 3.507496 2.192099 3.489980 3.956040 2.670809 2.808709 4.715791 5.471925 5.872023 7.165330 7.996118 8.083539 9.198119 1.781335 0.000000 8.273748 3.534551 2.187897 3.983614 1.106939 2.185133 3.510392 4.145465 4.687010 5.464770 4.724159 6.445055 7.929348 8.800293 8.555486 9.445419 2.523326 2.511414 0.000000 7.268853 2.823047 2.181565 3.210859 1.107086 2.178720 2.960976 2.879357 4.288625 4.563324 4.204429 5.718813 7.090726 8.198846 7.558324 8.541609 3.089295 2.549774 1.777200 0.000000 7.286479 3.627180 2.902615 3.163256 2.182345 1.112940 2.156138 4.768756 4.638575 4.483274 2.908638 5.022364 6.552549 7.227172 7.116992 7.774957 2.683908 3.869460 2.429418 3.081099 0.000000 7.417153 3.957455 3.475205 3.350386 2.186389 1.108886 2.157809 4.588278 5.336736 4.615432 2.641219 5.305917 6.762115 7.726486 7.005250 7.665554 3.794489 4.341035 2.599336 2.438264 1.766865 0.000000 5.800064 2.215576 2.804800 2.827753 2.896973 3.627732 3.414407 1.104226 3.508816 3.614525 4.625237 4.958668 6.025037 7.297502 6.501354 7.681222 3.864777 2.976452 3.817702 2.233411 4.615293 4.050669 0.000000 4.362688 2.220075 3.524845 2.793471 4.181244 4.660776 3.923132 1.105248 2.816277 2.856718 5.013018 4.161927 4.912709 6.158524 5.557944 6.859995 4.357149 3.714886 5.180201 3.830638 5.516032 5.274585 1.782335 0.000000 5.922158 2.202565 2.796115 3.513772 3.644875 4.663896 4.467020 1.107060 2.740803 4.131925 5.844627 5.462197 6.405538 7.489742 7.198458 8.474036 3.715491 2.459931 4.391897 3.320849 5.424024 5.355591 1.792748 1.784782 0.000000 5.586015 2.196394 2.689581 3.516444 4.194366 4.931559 4.611777 2.803009 1.107079 3.992944 5.990048 4.973957 5.916613 6.523386 7.131406 8.332370 2.811102 2.538139 4.819924 4.548182 5.230670 5.949225 3.799293 3.222401 2.554810 0.000000 3.804106 2.220964 3.494583 2.867704 4.764774 5.056317 4.203737 2.757444 1.104822 2.669034 5.309725 3.525931 4.238962 4.917315 5.481824 6.716149 3.681171 3.782316 5.648972 5.015755 5.462361 6.012680 3.801939 2.589101 3.030285 1.786817 0.000000 4.905384 2.207947 2.800453 2.776204 4.141831 4.320568 3.753506 3.506762 1.105678 3.147148 4.920559 3.772792 4.838690 5.223029 6.138808 7.191472 2.448641 3.274644 4.837020 4.768025 4.384721 5.402170 4.380757 3.813503 3.784416 1.792940 1.786804 0.000000 2.432895 2.757749 4.274146 2.204513 4.891072 4.691405 3.384103 2.857645 2.995351 1.101092 3.987404 2.094900 2.722261 4.019985 3.478902 4.779859 4.721736 4.900562 5.977676 4.863696 5.358075 5.335272 3.408128 2.197863 3.747553 3.923121 2.427699 3.507584 0.000000 6.354922 4.670136 4.879002 3.367813 4.049819 2.664176 2.167182 5.296070 5.869028 3.976967 1.107207 4.186148 5.433168 6.398347 5.316512 5.725120 5.113352 5.899540 4.745469 4.192027 3.106457 2.280450 4.881277 5.560833 6.312068 6.767965 6.210136 5.849313 4.801190 0.000000 4.661433 4.280394 5.009359 2.741339 4.698062 3.493445 2.194257 4.921222 5.174438 2.668485 1.101704 2.552257 3.665790 4.686256 3.555496 4.067711 5.214093 6.043125 5.615209 4.855845 3.947371 3.605060 4.797504 4.872087 6.005692 6.210613 5.231041 5.147603 3.508304 1.793124 0.000000 5.858518 4.582175 4.840283 3.190441 4.435676 2.973790 2.186229 5.623249 5.393223 3.617329 1.109656 3.414556 4.712875 5.315510 4.905662 5.223691 4.717375 5.945934 5.111732 4.939150 2.911632 3.146556 5.544678 5.857037 6.602297 6.370831 5.730679 5.062800 4.662912 1.774757 1.783017 0.000000 3.456624 4.173496 5.120059 2.847234 5.457112 4.480777 3.079319 5.171591 4.326802 2.145852 2.773985 1.097799 2.230458 2.712382 2.984366 3.600428 4.993173 6.111224 6.371776 5.894666 4.604016 5.075985 5.537364 4.993923 6.113248 5.426620 4.192682 3.976091 3.088679 3.840048 2.334726 2.678705 0.000000 3.448618 6.342202 7.418004 5.221855 7.942274 7.007173 5.618276 7.227700 6.041661 4.131376 5.151133 2.797236 2.205036 1.105088 2.879984 2.914326 7.187823 8.318730 8.845667 8.379018 7.031112 7.590372 7.744399 6.803850 8.077321 7.068170 5.586102 5.592369 4.652965 6.122264 4.499511 4.873565 2.540114 0.000000 2.702270 6.885312 8.178411 5.967898 8.856909 8.123585 6.656861 7.489868 6.407397 4.617318 6.363726 3.487409 2.180814 1.102944 2.818609 3.055494 8.083776 8.948336 9.838998 9.156282 8.308951 8.738407 8.101097 6.840294 8.252653 7.346394 5.674130 6.160862 4.726875 7.321421 5.566553 6.319071 3.763031 1.795379 0.000000 2.750799 5.658098 6.829083 4.919037 7.666389 7.043858 5.695796 6.503520 4.980112 3.777100 5.701629 2.779026 2.186467 1.106049 3.520242 4.100627 6.595220 7.569822 8.578527 8.107949 7.114588 7.815258 7.230580 6.036333 7.181815 5.888882 4.373575 4.563360 4.059260 6.770081 5.154385 5.578234 2.950639 1.782239 1.796743 0.000000 2.504832 5.762926 7.122290 4.619472 7.314333 6.584568 5.102406 5.811370 6.101784 3.347097 4.644117 2.868474 2.197746 3.518888 1.099057 2.134206 7.484729 7.911409 8.394375 7.208845 7.193555 6.846590 5.977885 5.061873 6.784799 7.095977 5.476352 6.339064 3.217065 5.236727 3.584563 5.184109 3.568582 3.934533 3.735244 4.349609 0.000000 0.993138 4.623009 6.098706 4.198937 6.992720 6.720704 5.345740 4.902712 4.046295 2.851528 5.691135 2.653620 2.022398 2.652700 3.240901 4.423330 6.253216 6.646905 8.021912 7.130877 7.150352 7.461321 5.669155 4.140299 5.513661 4.861890 3.082916 4.225447 2.402550 6.655274 5.044839 6.041235 3.584702 3.671856 2.993252 2.505913 3.435407 0.000000 4.414211 7.774204 8.968611 6.406499 8.985091 7.935095 6.507624 8.060316 8.114416 5.275463 5.532719 4.342424 3.562757 4.102378 2.135777 1.095540 9.163452 9.888481 9.987881 8.995915 8.346381 8.038273 8.144769 7.427943 9.086610 9.178979 7.580916 8.110804 5.475230 5.975383 4.472694 5.724769 4.486844 3.975526 4.055759 5.191092 2.475353 5.322370 0.000000 4.045457 7.490708 8.638602 6.152666 8.855844 7.775560 6.329529 8.081432 7.554644 4.989689 5.447831 3.744549 2.875578 2.732751 2.153373 1.096020 8.620253 9.586378 9.817786 9.082249 7.979655 8.074254 8.359676 7.528586 9.059271 8.630773 7.043240 7.327775 5.371144 6.140198 4.518416 5.348311 3.646867 2.326128 2.726381 3.810117 3.124632 4.745732 1.863589 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H24O</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="-2.827825"
                                 y3="-1.714301"
                                 z3="0.609519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.097451"
                                 y3="-1.037922"
                                 z3="0.052084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.468024"
                                 y3="-0.559007"
                                 z3="-0.50738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.056126"
                                 y3="0.117883"
                                 z3="0.041399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.908041"
                                 y3="0.793637"
                                 z3="0.078197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.873415"
                                 y3="1.875816"
                                 z3="-0.285519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.422191"
                                 y3="1.440723"
                                 z3="-0.091023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.279389"
                                 y3="-1.567463"
                                 z3="1.508104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.612461"
                                 y3="-2.212835"
                                 z3="-0.846872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.345221"
                                 y3="-0.327234"
                                 z3="0.248113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.444411"
                                 y3="2.604473"
                                 z3="-0.044413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.463544"
                                 y3="0.104625"
                                 z3="-0.402238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.877145"
                                 y3="-0.423112"
                                 z3="-0.127927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.653575"
                                 y3="-0.61309"
                                 z3="-1.448076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.551243"
                                 y3="0.527602"
                                 z3="0.857311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.489702"
                                 y3="1.462158"
                                 z3="0.571012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="3.391308"
                                 y3="-0.462003"
                                 z3="-1.61018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.226941"
                                 y3="-1.340941"
                                 z3="-0.305443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.907058"
                                 y3="1.076628"
                                 z3="-0.305462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.99779"
                                 y3="0.719364"
                                 z3="1.179137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.010587"
                                 y3="2.181675"
                                 z3="-1.346778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.054888"
                                 y3="2.79328"
                                 z3="0.310264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.678853"
                                 y3="-0.78305"
                                 z3="2.174768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.322631"
                                 y3="-1.915127"
                                 z3="1.938588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.98101"
                                 y3="-2.423737"
                                 z3="1.518418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.39536"
                                 y3="-2.993626"
                                 z3="-0.90218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.694039"
                                 y3="-2.683652"
                                 z3="-0.452581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.399961"
                                 y3="-1.862326"
                                 z3="-1.873766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.495933"
                                 y3="-1.131151"
                                 z3="0.985275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.880655"
                                 y3="3.445698"
                                 z3="0.528245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.518801"
                                 y3="2.330379"
                                 z3="0.414767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.22979"
                                 y3="2.995762"
                                 z3="-1.060369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.400779"
                                 y3="0.874036"
                                 z3="-1.18277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.741056"
                                 y3="0.334488"
                                 z3="-2.009916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.666168"
                                 y3="-0.995403"
                                 z3="-1.236001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.127411"
                                 y3="-1.336421"
                                 z3="-2.098681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-3.170269"
                                 y3="0.415801"
                                 z3="1.882145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-2.331609"
                                 y3="-2.362906"
                                 z3="0.04436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.886904"
                                 y3="2.11884"
                                 z3="1.35281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.895812"
                                 y3="1.601271"
                                 z3="-0.437443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a38" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a22" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a32" order="S"/>
                           <bond atomRefs2="a11 a30" order="S"/>
                           <bond atomRefs2="a11 a31" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a36" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a16 a40" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 24 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.15989999999994</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H24O/c1-6-15(5,16)11-9-13-12(2)8-7-10-14(13,3)4/h6,9,11,16H,1,7-8,10H2,2-5H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,11,8,9,14,15,5,6,10,3,12,7,4,2,13,1/E:(3,4)/CRV:1.3,6.3,9.3,11.3,12.3,13.3/rA:40OCCC3CCC3CCC3CC3CCC3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s5;s4s6;s2;s2;s4;s7;s10;s1s12;s13;s13;s15;s3;s3;s5;s5;s6;s6;s8;s8;s8;s9;s9;s9;s10;s11;s11;s11;s12;s14;s14;s14;s15;s1;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8961909 0.2844536 0.2424396</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= 10440 NPrTT= 51768 LenC2= 9617 LenP2D= 31239.</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= 208 RedAO= T EigKep= 1.11D-03 NBF= 208</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208</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= 205 205 205 205 205 MxSgAt= 40 MxSgA2= 40.</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">-659.843070996544</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-659.966801916279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123730919735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.230079149664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.263277233385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.236909516685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006830367021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.247665198728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010755682043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.248872165564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001206966836</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.248904538157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032372593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.248909809515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005271358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.248880064334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000029745181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.248880032701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000031633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.248880391868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000359167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.248880502555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.248880510453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.248880510883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.248880511012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-660.248880510991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000021</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">-660.248880511</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.566271188808e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.795699739674e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.347940322084e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=240953546.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      151270 IEndB=      151270 NGot=   939524096 MDV=   703135111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   703135111 LenY=   703091406</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  21736 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 939523484 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=240813851.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 8.97D-15 1.00D-09 XBig12= 3.16D+02 1.24D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 8.97D-15 1.00D-09 XBig12= 6.56D+01 2.10D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 8.97D-15 1.00D-09 XBig12= 1.70D-01 3.97D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 8.97D-15 1.00D-09 XBig12= 3.95D-05 5.86D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 4 Test12= 8.97D-15 1.00D-09 XBig12= 3.60D-09 3.64D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 8.97D-15 1.00D-09 XBig12= 2.06D-13 2.74D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.20D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 534 with 123 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 171.59 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">216.781 -7.266 170.075 3.771 -2.164 127.924</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">332.364 -10.933 303.304 14.083 -18.661 222.537</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">PT2927.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-25T02:18:38.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-18.75482 -9.96451 -9.91114 -9.90291 -9.90272 -9.89735 -9.89672 -9.89653 -9.89125 -9.89119 -9.88795 -9.88721 -9.88486 -9.87959 -9.87779 -9.87770 -0.92366 -0.76680 -0.73155 -0.70745 -0.69928 -0.66600 -0.64853 -0.61241 -0.60996 -0.60202 -0.57636 -0.53905 -0.51236 -0.49632 -0.47468 -0.44393 -0.43744 -0.42488 -0.41323 -0.39619 -0.39249 -0.39067 -0.37497 -0.36888 -0.35907 -0.35614 -0.34920 -0.34553 -0.34235 -0.33872 -0.32862 -0.32132 -0.31690 -0.30832 -0.30332 -0.30083 -0.29483 -0.27339 -0.27241 -0.26566 -0.25325 -0.24299 -0.22596 -0.21554 -0.18196</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="147">-0.04792 -0.01377 0.02317 0.04793 0.07795 0.09093 0.09673 0.10356 0.10950 0.11567 0.11938 0.12255 0.12907 0.13137 0.13407 0.14155 0.14590 0.14847 0.15280 0.15946 0.16090 0.17139 0.17676 0.18138 0.18309 0.18528 0.19007 0.19088 0.19804 0.20153 0.20685 0.20953 0.21360 0.21612 0.23237 0.23765 0.23992 0.24536 0.25218 0.25896 0.26167 0.27107 0.27826 0.28487 0.29766 0.29961 0.30982 0.32616 0.33542 0.34343 0.35213 0.35828 0.36175 0.36791 0.37060 0.37713 0.38291 0.38903 0.39742 0.40488 0.41005 0.41444 0.42096 0.44265 0.44422 0.45380 0.46548 0.47135 0.48896 0.48995 0.50198 0.50926 0.51453 0.52199 0.52778 0.55349 0.55875 0.57439 0.58878 0.59924 0.60930 0.62586 0.64793 0.65369 0.68084 0.72303 0.74351 0.75140 0.79486 0.81264 0.83579 0.85389 0.87917 0.88837 0.89447 0.90979 0.92866 0.95196 0.97466 0.97963 1.00268 1.01147 1.02513 1.04929 1.06375 1.07656 1.09091 1.10015 1.11402 1.11917 1.13165 1.13806 1.14591 1.15136 1.17510 1.18046 1.18662 1.19813 1.22394 1.24080 1.25001 1.29104 1.30117 1.31887 1.33727 1.36852 1.40555 1.41471 1.44009 1.48059 1.74646 22.37725 22.45080 22.56280 22.58779 22.59262 22.60555 22.64175 22.64660 22.66061 22.66892 22.69195 22.69573 22.71813 22.76938 22.79468 41.54043</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.458509 0.196038 -0.437709 0.251680 -0.450187 -0.488495 0.183795 -0.743363 -0.741806 -0.352699 -0.831142 -0.252986 0.147740 -0.763206 -0.065862 -0.573630 0.197621 0.198293 0.205335 0.208021 0.210473 0.209279 0.227211 0.215144 0.210840 0.209773 0.213165 0.221476 0.245610 0.213387 0.266333 0.218788 0.240473 0.207820 0.247674 0.215088 0.240268 0.331307 0.212265 0.214699</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
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                            dictRef="x:d"
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