<?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-KIMIK2072</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271065</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Mar-2018</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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.52059"
                        y3="0.32672"
                        z3="0.19766"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.97503"
                        y3="-0.78132"
                        z3="0.06697"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.84053"
                        y3="0.18059"
                        z3="0.3743"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.09776"
                        y3="-0.05732"
                        z3="-0.69235"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.30984"
                        y3="-1.93576"
                        z3="-0.73844"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.14953"
                        y3="1.4982"
                        z3="0.98736"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.50939"
                        y3="1.21816"
                        z3="0.06088"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.21921"
                        y3="-1.69103"
                        z3="-0.68042"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.31899"
                        y3="2.17266"
                        z3="0.24577"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.33853"
                        y3="-0.33726"
                        z3="-0.02457"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.7159"
                        y3="-0.22422"
                        z3="-0.43336"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.80497"
                        y3="0.76496"
                        z3="-0.01652"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.16175"
                        y3="0.35651"
                        z3="-0.57593"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.38226"
                        y3="-1.18182"
                        z3="1.02436"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-3.96728"
                        y3="-0.72539"
                        z3="-0.81998"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.75439"
                        y3="0.20845"
                        z3="-1.71046"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.65954"
                        y3="-1.94578"
                        z3="-1.78307"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.57214"
                        y3="-2.91465"
                        z3="-0.31046"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.40552"
                        y3="1.36006"
                        z3="2.05787"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.25555"
                        y3="2.15462"
                        z3="0.96792"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.9297"
                        y3="0.95031"
                        z3="1.0489"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.3186"
                        y3="1.73221"
                        z3="-0.48965"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.66644"
                        y3="-1.70267"
                        z3="-1.68804"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.73028"
                        y3="-2.47054"
                        z3="-0.08943"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.64021"
                        y3="3.07458"
                        z3="0.79703"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.96773"
                        y3="2.52124"
                        z3="-0.74479"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.56269"
                        y3="-0.25344"
                        z3="-1.52404"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.88972"
                        y3="-1.23863"
                        z3="-0.04004"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.5287"
                        y3="1.7834"
                        z3="-0.35881"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.83925"
                        y3="0.83048"
                        z3="1.09046"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.15882"
                        y3="0.32511"
                        z3="-1.67183"/>
                  <atom elementType="H"
                        id="a32"
                        x3="5.93946"
                        y3="1.06925"
                        z3="-0.27437"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.47119"
                        y3="-0.63171"
                        z3="-0.21593"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
               </bondArray>
               <formula concise="C12H20O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.12779999999998</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/C12H20O/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h10H,2-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,7,9,4,6,5,8,11,2,3,10,1/CRV:11.3,12.3/rA:33OCC3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s6s7;s1s3s8;s1;s11;s12;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;/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-26731.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=000271065.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000271065</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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 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="33">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">10 11 3 4 5 14 6 10 7 15 16 8 17 18 9 19 20 9 21 22 10 23 24 25 26 12 27 28 13 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.3739 1.4596 1.5188 1.5366 1.5569 1.1148 1.4857 1.3481 1.5374 1.1039 1.1068 1.5496 1.1017 1.1001 1.5403 1.1093 1.1093 1.537 1.1066 1.1055 1.509 1.1025 1.1037 1.1048 1.1073 1.5291 1.1018 1.1018 1.5234 1.1094 1.1094 1.0963 1.0972 1.0963</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">10 3 3 3 4 4 5 2 2 6 2 2 2 7 7 15 2 2 2 8 8 17 3 3 3 9 9 19 4 4 4 9 9 21 5 5 5 10 10 23 6 6 6 7 7 25 1 1 3 1 1 1 12 12 27 11 11 11 13 13 29 12 12 12 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">11 4 5 14 5 14 14 6 10 10 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 7 25 26 25 26 26 3 8 8 12 27 28 27 28 28 13 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">116.887 110.3255 104.7825 109.0629 113.9482 109.07 109.5088 119.3278 110.4962 130.1379 110.1462 110.3341 109.9372 110.3542 109.5428 106.4584 106.5657 111.2019 110.8962 110.4978 111.1765 106.5663 110.3386 109.6181 110.4849 110.117 110.141 106.056 111.5174 109.774 109.7412 109.6991 109.7587 106.2098 103.6495 111.37 111.4337 112.0011 111.3635 107.1043 111.9642 109.7548 109.129 109.9878 109.4863 106.3564 121.2642 124.8839 113.8312 102.7808 108.9114 108.8071 112.7086 112.6999 110.5427 111.1482 109.4138 109.4025 110.7714 110.7758 105.1495 111.8617 110.8682 111.8689 107.1725 107.6479 107.1717</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="99">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">11 11 10 10 10 4 4 5 5 14 14 3 3 3 5 5 5 14 14 14 3 3 3 4 4 4 14 14 14 2 2 2 10 10 10 2 2 6 6 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 23 23 24 24 1 1 1 27 27 27 28 28 28 11 11 11 29 29 29 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">1 1 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 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">10 10 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">3 8 12 27 28 6 10 6 10 6 10 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 1 8 1 8 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 7 25 26 7 25 26 7 25 26 6 25 26 6 25 26 6 25 26 1 3 1 3 1 3 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">-171.7106 10.0509 178.3814 58.6355 -61.9303 49.03 -128.9493 172.0839 -5.8954 -70.7475 111.2732 -51.8181 -173.8957 68.9856 -169.35 68.5724 -48.5463 67.9551 -54.1225 -171.2412 8.1526 -112.328 129.2829 128.8355 8.3548 -110.0342 -108.7099 130.8094 12.4204 -47.0046 74.4307 -169.0434 130.5193 -108.0454 8.4804 -177.2783 1.1421 5.0263 -176.5533 58.291 -63.497 -179.8682 -179.6432 58.5688 -57.8024 -62.749 175.4631 59.0918 -7.4463 -128.0432 112.4253 113.486 -7.111 -126.6425 -128.3974 111.0056 -8.5259 49.105 171.5478 -72.2671 -72.0336 50.4092 166.5943 171.3465 -66.2108 49.9744 -57.1615 -179.4714 64.0045 64.6698 -57.6401 -174.1642 -178.9922 58.6979 -57.8262 -177.5192 4.1268 -57.3503 124.2957 62.5614 -115.7926 179.5844 -57.7657 56.9366 -63.3379 59.3119 174.0143 62.6339 -174.7162 -60.0139 60.4214 179.9867 -60.444 -61.4416 58.1238 177.693 -177.7269 -58.1615 61.4077</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">198</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</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">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 7021 NPrTT= 34786 LenC2= 6538 LenP2D= 21853.</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= 170 RedAO= T EigKep= 1.01D-03 NBF= 170</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 9 out of a maximum of 198</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="93">0.00121 0.00309 0.00434 0.00475 0.00541 0.00673 0.00930 0.01143 0.01474 0.01692 0.02200 0.02504 0.03165 0.03475 0.03673 0.03987 0.04183 0.04338 0.04517 0.04816 0.04871 0.05083 0.05268 0.05386 0.05520 0.05583 0.05645 0.05773 0.05914 0.05944 0.06394 0.06945 0.07176 0.07744 0.07988 0.08060 0.08082 0.08092 0.08252 0.08656 0.09213 0.10272 0.10969 0.11055 0.12099 0.12130 0.13549 0.14799 0.15960 0.16003 0.16130 0.16316 0.18585 0.20776 0.21692 0.22895 0.23209 0.25154 0.25560 0.26709 0.27120 0.27127 0.27772 0.28164 0.28762 0.29507 0.29669 0.30561 0.31514 0.32113 0.32589 0.32664 0.32670 0.32706 0.32890 0.32947 0.32997 0.33066 0.33148 0.33221 0.33265 0.33373 0.33432 0.33461 0.33512 0.33740 0.33805 0.34014 0.34097 0.34602 0.39636 0.51064 0.53880</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.26517304D-08.</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">0.00131295 0.00000150 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000176 0.00000154 0.00000154</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="200">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="200">2.66165 2.79129 2.88357 2.92791 2.95378 2.10616 2.84855 2.57339 2.92875 2.09430 2.09769 2.94923 2.09165 2.08679 2.93931 2.10198 2.08867 2.92848 2.09873 2.09314 2.88765 2.09105 2.09824 2.09301 2.09546 2.89360 2.09945 2.09788 2.91861 2.09006 2.09030 2.09097 2.08700 2.09100 2.04130 1.94147 1.80644 1.91065 2.00908 1.87587 1.91905 2.09772 1.93036 2.25464 1.93579 1.92783 1.89932 1.92885 1.89959 1.87084 1.85121 1.89838 1.96923 1.90682 1.95979 1.87735 1.93227 1.91427 1.92788 1.88810 1.93869 1.86077 1.94327 1.90869 1.92068 1.90632 1.92044 1.86260 1.78321 1.95304 1.95220 1.98061 1.93139 1.86520 1.94771 1.91481 1.90609 1.92330 1.90064 1.86948 2.14685 2.15973 1.97219 1.87024 1.91583 1.92074 1.93262 1.93082 1.89373 1.95180 1.89741 1.89628 1.92582 1.92603 1.86402 1.94364 1.93438 1.94374 1.87924 1.88059 1.87941 -2.73841 0.51118 3.12428 1.02454 -1.05853 0.77792 -2.39385 2.94498 -0.22678 -1.29263 1.81879 -0.85631 -3.00106 1.23285 -2.90372 1.23472 -0.81456 1.23500 -0.90974 -2.95902 0.36104 -1.68806 2.51354 2.48333 0.43422 -1.64736 -1.67863 2.55545 0.47387 -0.77090 1.31139 -2.92578 2.40713 -1.79377 0.25225 -3.04862 -0.00455 0.05933 3.10340 1.01426 -1.09402 -3.13473 -3.12478 1.05013 -0.99058 -1.07474 3.10017 1.05946 -0.35773 -2.48243 1.70847 1.68573 -0.43897 -2.53126 -2.51615 1.64234 -0.44996 0.85625 2.99302 -1.24605 -1.24173 0.89503 2.93916 3.00489 -1.14153 0.90259 -1.01769 3.13361 1.08780 1.09198 -1.03991 -3.08572 3.13116 0.99927 -1.04654 -3.00702 0.23293 -0.90136 2.33858 1.19525 -1.84799 3.13222 -1.02031 1.00208 -1.06194 1.06871 3.09110 1.03829 -3.11425 -1.09185 1.04828 3.13990 -1.05138 -1.06600 1.02562 3.11753 -3.12192 -1.03030 1.06161</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="200">0.00007 0.00004 -0.00005 0.00005 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="200">0.00012 0.00006 -0.00007 0.00004 0.00006 0.00002 0.00006 -0.00005 0.00004 0.00000 0.00002 0.00003 0.00001 -0.00002 0.00002 -0.00002 -0.00001 0.00002 0.00002 -0.00002 0.00009 0.00000 -0.00001 0.00000 0.00000 -0.00006 0.00003 0.00001 0.00004 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00015 -0.00021 0.00009 0.00020 0.00000 -0.00012 0.00005 0.00007 0.00007 -0.00014 -0.00005 -0.00002 0.00004 -0.00001 0.00000 0.00005 0.00002 0.00012 -0.00020 0.00019 -0.00018 0.00005 -0.00004 -0.00005 -0.00004 0.00006 -0.00003 0.00010 -0.00003 -0.00011 0.00002 0.00006 -0.00002 0.00008 0.00008 0.00018 -0.00016 -0.00009 0.00001 -0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00005 0.00007 0.00003 -0.00002 -0.00002 -0.00011 0.00003 -0.00003 0.00005 0.00006 0.00000 -0.00005 0.00000 0.00002 -0.00002 -0.00004 0.00011 0.00000 -0.00007 0.00001 0.00004 -0.00001 0.00004 -0.00012 -0.00013 -0.00079 -0.00079 -0.00080 0.00034 0.00045 0.00029 0.00040 0.00049 0.00060 -0.00039 -0.00033 -0.00040 -0.00036 -0.00029 -0.00037 -0.00035 -0.00028 -0.00035 -0.00062 -0.00092 -0.00094 -0.00081 -0.00111 -0.00114 -0.00092 -0.00122 -0.00125 -0.00007 -0.00005 0.00002 -0.00021 -0.00018 -0.00011 -0.00003 -0.00002 0.00010 0.00011 0.00026 0.00027 0.00022 0.00018 0.00020 0.00015 0.00024 0.00025 0.00020 0.00060 0.00057 0.00058 0.00085 0.00082 0.00083 0.00094 0.00091 0.00092 -0.00020 -0.00022 -0.00016 -0.00016 -0.00018 -0.00011 -0.00031 -0.00033 -0.00026 0.00008 0.00010 0.00006 -0.00003 -0.00001 -0.00006 0.00009 0.00011 0.00007 -0.00035 -0.00036 -0.00014 -0.00015 -0.00021 -0.00022 -0.00056 -0.00063 -0.00049 -0.00057 -0.00064 -0.00050 -0.00050 -0.00056 -0.00043 -0.00046 -0.00045 -0.00045 -0.00040 -0.00040 -0.00039 -0.00050 -0.00049 -0.00049</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="200">0.00006 0.00010 -0.00019 0.00017 0.00009 -0.00008 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00002 -0.00007 0.00004 0.00000 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 -0.00004 -0.00003 0.00000 0.00000 -0.00002 0.00004 -0.00007 0.00002 0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00005 -0.00020 0.00008 0.00012 -0.00013 0.00001 -0.00006 -0.00003 0.00003 0.00000 -0.00003 -0.00007 0.00009 -0.00007 0.00002 0.00005 -0.00001 0.00006 -0.00007 0.00003 0.00009 0.00003 -0.00014 -0.00005 0.00004 -0.00007 0.00001 0.00005 0.00003 0.00005 0.00006 -0.00004 -0.00004 0.00000 -0.00003 0.00004 -0.00019 0.00017 0.00000 -0.00007 0.00004 0.00003 0.00002 -0.00001 0.00002 -0.00003 -0.00004 0.00001 -0.00008 0.00009 0.00005 0.00001 -0.00015 0.00010 -0.00002 0.00001 0.00005 0.00016 -0.00010 -0.00002 -0.00007 -0.00001 -0.00001 0.00003 -0.00006 -0.00002 0.00002 0.00003 0.00118 0.00088 -0.00107 -0.00123 -0.00116 0.00003 0.00031 0.00017 0.00045 0.00014 0.00042 0.00012 0.00008 0.00009 -0.00011 -0.00015 -0.00014 -0.00004 -0.00007 -0.00006 -0.00071 -0.00081 -0.00060 -0.00051 -0.00061 -0.00041 -0.00060 -0.00070 -0.00050 -0.00007 -0.00006 -0.00004 -0.00041 -0.00041 -0.00039 -0.00026 0.00000 0.00006 0.00032 -0.00016 -0.00019 -0.00016 -0.00009 -0.00011 -0.00009 -0.00007 -0.00009 -0.00006 0.00072 0.00079 0.00074 0.00071 0.00078 0.00074 0.00062 0.00069 0.00064 0.00003 0.00009 0.00005 0.00000 0.00006 0.00002 -0.00006 -0.00001 -0.00004 0.00001 -0.00005 0.00000 0.00009 0.00003 0.00008 0.00003 -0.00003 0.00002 -0.00018 -0.00045 -0.00038 -0.00065 -0.00037 -0.00064 -0.00089 -0.00078 -0.00077 -0.00080 -0.00068 -0.00067 -0.00072 -0.00061 -0.00060 -0.00069 -0.00069 -0.00067 -0.00091 -0.00091 -0.00090 -0.00084 -0.00084 -0.00082</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="200">0.00018 0.00016 -0.00025 0.00021 0.00014 -0.00007 0.00007 -0.00005 0.00006 0.00001 -0.00001 0.00001 -0.00006 0.00002 0.00002 -0.00004 -0.00003 0.00004 0.00000 -0.00003 0.00005 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 -0.00004 0.00003 0.00007 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00035 -0.00013 0.00022 0.00006 0.00002 -0.00017 0.00002 0.00011 0.00008 -0.00017 -0.00012 0.00007 -0.00003 0.00000 0.00004 0.00004 0.00010 0.00004 -0.00017 0.00028 -0.00015 -0.00008 -0.00009 -0.00001 -0.00011 0.00007 0.00002 0.00013 0.00002 -0.00004 -0.00002 0.00002 -0.00002 0.00005 0.00013 -0.00002 0.00001 -0.00010 -0.00006 0.00003 0.00005 0.00000 -0.00001 0.00000 -0.00007 0.00003 0.00004 -0.00010 0.00008 -0.00007 0.00004 -0.00018 0.00015 0.00004 0.00001 0.00000 0.00016 -0.00009 -0.00005 -0.00011 0.00010 0.00000 -0.00004 -0.00005 0.00002 0.00001 0.00007 0.00106 0.00075 -0.00186 -0.00202 -0.00195 0.00037 0.00076 0.00046 0.00085 0.00062 0.00102 -0.00028 -0.00025 -0.00031 -0.00048 -0.00045 -0.00051 -0.00038 -0.00035 -0.00042 -0.00132 -0.00172 -0.00154 -0.00132 -0.00172 -0.00154 -0.00152 -0.00192 -0.00174 -0.00014 -0.00011 -0.00002 -0.00062 -0.00059 -0.00050 -0.00029 -0.00002 0.00016 0.00043 0.00009 0.00008 0.00006 0.00010 0.00009 0.00006 0.00017 0.00016 0.00014 0.00132 0.00136 0.00133 0.00156 0.00161 0.00157 0.00155 0.00160 0.00156 -0.00017 -0.00014 -0.00010 -0.00016 -0.00012 -0.00009 -0.00037 -0.00033 -0.00030 0.00009 0.00005 0.00005 0.00006 0.00002 0.00003 0.00012 0.00008 0.00008 -0.00053 -0.00081 -0.00052 -0.00080 -0.00059 -0.00086 -0.00146 -0.00141 -0.00126 -0.00137 -0.00132 -0.00117 -0.00122 -0.00118 -0.00103 -0.00115 -0.00115 -0.00112 -0.00132 -0.00131 -0.00129 -0.00133 -0.00133 -0.00131</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="200">2.66183 2.79144 2.88332 2.92812 2.95392 2.10609 2.84861 2.57334 2.92881 2.09431 2.09769 2.94924 2.09159 2.08681 2.93933 2.10194 2.08865 2.92852 2.09873 2.09311 2.88771 2.09102 2.09823 2.09301 2.09545 2.89358 2.09941 2.09791 2.91868 2.09004 2.09028 2.09097 2.08699 2.09097 2.04096 1.94134 1.80666 1.91071 2.00909 1.87570 1.91907 2.09783 1.93043 2.25446 1.93568 1.92789 1.89929 1.92885 1.89964 1.87088 1.85131 1.89842 1.96906 1.90710 1.95964 1.87727 1.93218 1.91426 1.92776 1.88817 1.93871 1.86090 1.94329 1.90865 1.92066 1.90634 1.92041 1.86265 1.78334 1.95303 1.95221 1.98052 1.93134 1.86523 1.94776 1.91481 1.90608 1.92330 1.90057 1.86952 2.14689 2.15963 1.97227 1.87017 1.91587 1.92056 1.93277 1.93087 1.89375 1.95180 1.89757 1.89620 1.92578 1.92592 1.86411 1.94363 1.93434 1.94369 1.87926 1.88060 1.87948 -2.73735 0.51193 3.12242 1.02251 -1.06049 0.77829 -2.39308 2.94544 -0.22593 -1.29201 1.81981 -0.85659 -3.00130 1.23253 -2.90420 1.23427 -0.81507 1.23462 -0.91009 -2.95944 0.35972 -1.68979 2.51200 2.48200 0.43250 -1.64890 -1.68015 2.55353 0.47213 -0.77104 1.31128 -2.92580 2.40651 -1.79436 0.25175 -3.04891 -0.00456 0.05949 3.10383 1.01435 -1.09394 -3.13467 -3.12468 1.05022 -0.99051 -1.07457 3.10033 1.05960 -0.35641 -2.48106 1.70980 1.68729 -0.43737 -2.52969 -2.51460 1.64393 -0.44839 0.85608 2.99288 -1.24615 -1.24189 0.89491 2.93907 3.00452 -1.14186 0.90229 -1.01760 3.13366 1.08785 1.09204 -1.03988 -3.08570 3.13127 0.99935 -1.04646 -3.00755 0.23211 -0.90188 2.33778 1.19467 -1.84885 3.13077 -1.02172 1.00082 -1.06331 1.06739 3.08993 1.03706 -3.11542 -1.09288 1.04713 3.13875 -1.05250 -1.06731 1.02431 3.11624 -3.12326 -1.03163 1.06030</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">0.000070 0.000010 0.004285 0.001313</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">-1.676072e-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="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">10 11 3 4 5 14 6 10 7 15 16 8 17 18 9 19 20 9 21 22 10 23 24 25 26 12 27 28 13 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.4085 1.4771 1.5259 1.5494 1.5631 1.1145 1.5074 1.3618 1.5498 1.1083 1.1101 1.5607 1.1069 1.1043 1.5554 1.1123 1.1053 1.5497 1.1106 1.1076 1.5281 1.1065 1.1103 1.1076 1.1089 1.5312 1.111 1.1102 1.5445 1.106 1.1061 1.1065 1.1044 1.1065</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="67">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">10 3 3 3 4 4 5 2 2 6 2 2 2 7 7 15 2 2 2 8 8 17 3 3 3 9 9 19 4 4 4 9 9 21 5 5 5 10 10 23 6 6 6 7 7 25 1 1 3 1 1 1 12 12 27 11 11 11 13 13 29 12 12 12 31 31 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">11 4 5 14 5 14 14 6 10 10 7 15 16 15 16 16 8 17 18 17 18 18 9 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 7 25 26 25 26 26 3 8 8 12 27 28 27 28 28 13 29 30 29 30 30 31 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="67">116.958 111.2378 103.5013 109.4719 115.1117 107.4795 109.9534 120.1905 110.6012 129.1811 110.9128 110.4562 108.8229 110.515 108.8385 107.1915 106.0664 108.7689 112.8285 109.2528 112.2877 107.5644 110.711 109.6793 110.4591 108.1803 111.0788 106.6141 111.3411 109.36 110.0469 109.224 110.0329 106.7194 102.1704 111.9011 111.8528 113.4809 110.6608 106.868 111.5958 109.7104 109.211 110.1968 108.8989 107.1136 123.0054 123.7435 112.998 107.1566 109.7691 110.0502 110.731 110.628 108.503 111.8297 108.7137 108.649 110.3416 110.3534 106.8002 111.3622 110.8319 111.3683 107.6724 107.7498 107.6821</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="98">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">11 11 10 10 10 4 4 5 5 14 14 3 3 3 5 5 5 14 14 14 3 3 3 4 4 4 14 14 14 2 2 2 10 10 10 2 2 6 6 2 2 2 15 15 15 16 16 16 2 2 2 17 17 17 18 18 18 3 3 3 19 19 19 20 20 20 4 4 4 21 21 21 22 22 22 5 5 23 23 24 24 1 1 1 27 27 27 28 28 28 11 11 11 29 29 29 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">1 1 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 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">10 10 11 11 11 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="98">3 8 12 27 28 6 10 6 10 6 10 7 15 16 7 15 16 7 15 16 8 17 18 8 17 18 8 17 18 9 19 20 9 19 20 1 8 1 8 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 7 25 26 7 25 26 7 25 26 6 25 26 6 25 26 6 25 26 1 3 1 3 1 3 13 29 30 13 29 30 13 29 30 31 32 33 31 32 33 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">-156.8992 29.2884 179.0081 58.7016 -60.6495 44.5714 -137.1574 168.7351 -12.9937 -74.0623 104.2089 -49.0631 -171.9479 70.6369 -166.3709 70.7442 -46.6709 70.7604 -52.1244 -169.5396 20.6862 -96.7189 144.0153 142.2841 24.879 -94.3868 -96.1783 146.4166 27.1509 -44.1693 75.1369 -167.6351 137.9185 -102.7754 14.4526 -174.673 -0.2604 3.3992 177.8118 58.1126 -62.6828 -179.6068 -179.0365 60.1681 -56.7559 -61.5781 177.6266 60.7026 -20.4962 -142.2325 97.888 96.5851 -25.1512 -145.0307 -144.1647 94.0989 -25.7805 49.0596 171.4872 -71.3932 -71.1459 51.2817 168.4013 172.1675 -65.4049 51.7148 -58.3093 179.5426 62.3262 62.5658 -59.5823 -176.7987 179.402 57.2538 -59.9626 -172.2895 13.3456 -51.6443 133.9908 68.483 -105.8819 179.4632 -58.4594 57.4152 -60.8449 61.2325 177.1071 59.4894 -178.4332 -62.5586 60.0619 179.9031 -60.2395 -61.0772 58.7639 178.6213 -178.8729 -59.0318</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.52059"
                                 y3="0.326722"
                                 z3="0.197663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.975025"
                                 y3="-0.781321"
                                 z3="0.066968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.840531"
                                 y3="0.180585"
                                 z3="0.374297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.097764"
                                 y3="-0.057319"
                                 z3="-0.692346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.309836"
                                 y3="-1.935759"
                                 z3="-0.738441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.149527"
                                 y3="1.498199"
                                 z3="0.987358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.509394"
                                 y3="1.218163"
                                 z3="0.060879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.219214"
                                 y3="-1.69103"
                                 z3="-0.68042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.31899"
                                 y3="2.172661"
                                 z3="0.245766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.338534"
                                 y3="-0.337259"
                                 z3="-0.024573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.715896"
                                 y3="-0.224216"
                                 z3="-0.433361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.804965"
                                 y3="0.76496"
                                 z3="-0.01652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.161751"
                                 y3="0.356514"
                                 z3="-0.57593">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.382258"
                                 y3="-1.181822"
                                 z3="1.024361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-3.96728"
                                 y3="-0.725385"
                                 z3="-0.819978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.754386"
                                 y3="0.208452"
                                 z3="-1.71046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.659544"
                                 y3="-1.945775"
                                 z3="-1.783066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.572142"
                                 y3="-2.914652"
                                 z3="-0.310457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.405517"
                                 y3="1.360058"
                                 z3="2.057872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.255552"
                                 y3="2.154623"
                                 z3="0.967918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.929698"
                                 y3="0.950313"
                                 z3="1.048905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.318605"
                                 y3="1.732214"
                                 z3="-0.48965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.666437"
                                 y3="-1.702666"
                                 z3="-1.688036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.730278"
                                 y3="-2.470535"
                                 z3="-0.089428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.640213"
                                 y3="3.074583"
                                 z3="0.797026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.96773"
                                 y3="2.521236"
                                 z3="-0.744785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.56269"
                                 y3="-0.253439"
                                 z3="-1.524044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.889719"
                                 y3="-1.238627"
                                 z3="-0.040041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.528697"
                                 y3="1.783403"
                                 z3="-0.358811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.839252"
                                 y3="0.830479"
                                 z3="1.090457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.158818"
                                 y3="0.325105"
                                 z3="-1.671826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.939456"
                                 y3="1.069245"
                                 z3="-0.274371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.47119"
                                 y3="-0.631711"
                                 z3="-0.215927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                        </bondArray>
                        <formula concise="C12H20O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.12779999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H20O/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h10H,2-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,7,9,4,6,5,8,11,2,3,10,1/CRV:11.3,12.3/rA:33OCC3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s6s7;s1s3s8;s1;s11;s12;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.669355 0.000000 2.372224 1.518812 0.000000 4.718983 1.536646 2.507873 0.000000 3.742516 1.556884 2.436667 2.593713 0.000000 3.020844 2.593217 1.485742 3.006105 3.846576 0.000000 5.110197 2.520369 2.880560 1.537414 3.927364 2.550638 0.000000 2.556547 2.490149 2.395502 3.697499 1.549598 3.850470 4.787008 0.000000 4.260537 2.979310 2.484095 2.541526 4.343520 1.540293 1.536981 4.714701 0.000000 1.373869 2.357568 1.348130 3.511756 2.404565 2.570454 4.151288 1.508996 3.665408 0.000000 1.459617 4.750309 3.669380 5.821818 4.385085 4.463928 6.409287 2.906201 5.617500 2.414899 0.000000 2.335872 5.983832 4.698390 6.984307 5.828914 5.108072 7.328795 4.396619 6.289137 3.637457 1.529149 0.000000 3.722551 7.255450 6.079578 8.270695 6.867486 6.601480 8.737089 5.350890 7.741774 4.903951 2.517892 1.523363 0.000000 4.265133 1.114828 2.157697 2.173370 2.196812 2.950171 2.821110 3.151702 3.444237 3.035829 5.388241 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="170">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="170">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  H  1S|2S|15  H  1S|2S|16  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="170">1.13227 0.85941 0.94246 0.88846 0.98170 1.21982 1.25426 0.14768 0.39595 0.41583 1.17431 0.81406 0.72339 0.58628 0.88433 0.85927 0.88185 0.06551 0.04826 0.14932 1.17429 0.81394 0.73977 0.39493 0.89513 0.87990 0.83972 -0.10631 -0.06461 0.17791 1.17430 0.81418 0.72600 0.62153 0.89495 0.87936 0.88619 0.15973 0.11900 0.17080 1.17429 0.81417 0.72244 0.64897 0.84389 0.90589 0.91175 0.08222 0.19048 0.20570 1.17422 0.81420 0.72198 0.65149 0.90637 0.88551 0.89967 0.19375 0.13717 0.18975 1.17429 0.81424 0.72358 0.62388 0.88615 0.87130 0.90382 0.14807 0.08301 0.17704 1.17424 0.81418 0.72537 0.61825 0.88766 0.88372 0.91474 0.11127 0.14988 0.21965 1.17430 0.81425 0.72466 0.61541 0.86365 0.88803 0.90560 0.06895 0.15413 0.18955 1.17440 0.81383 0.76631 0.29783 0.82750 0.86411 0.86069 -0.02909 0.15368 0.19297 1.17442 0.81412 0.75093 0.60326 0.75952 0.91745 0.91248 0.00317 0.12244 0.15948 1.17427 0.81423 0.72526 0.61112 0.85873 0.89258 0.91821 0.05518 0.15461 0.18434 1.17421 0.81438 0.72521 0.67291 0.88657 0.92064 0.91657 0.15716 0.21938 0.20757 0.51562 0.26792 0.51800 0.27708 0.51423 0.28628 0.51733 0.26391 0.51889 0.26179 0.51186 0.27921 0.51122 0.25138 0.51488 0.29147 0.51637 0.28119 0.51663 0.27043 0.51507 0.26370 0.51690 0.28370 0.51417 0.28120 0.51902 0.28547 0.51917 0.28495 0.51080 0.27263 0.51052 0.27221 0.51452 0.27381 0.51401 0.25973 0.51451 0.27368</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.0129 -1.0817 -0.9371</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7533</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-75.4504 -79.4456 -80.1588</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.0046 -1.9561 0.0888</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.9012 -1.0940 -1.8072 -1.0046 -1.9561 0.0888</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">18.7476 -30.7373 26.0817 1.1944 -9.4356 9.9469 -0.7049 -9.4399 11.5294 -0.4411</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3621.8101 -836.0276 -279.7334 78.5366 83.5679 60.6922 -104.9922 66.2356 -95.6755 -736.2223 -652.3251 -189.7711 -36.3743 25.5225 18.3750</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="1.56009"
                                 y3="0.283402"
                                 z3="0.362993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.996481"
                                 y3="-0.786935"
                                 z3="0.035328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.873058"
                                 y3="0.197046"
                                 z3="0.348595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.175406"
                                 y3="-0.082841"
                                 z3="-0.682289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.283759"
                                 y3="-1.901587"
                                 z3="-0.796999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.191632"
                                 y3="1.552266"
                                 z3="0.926611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.587494"
                                 y3="1.209169"
                                 z3="0.067954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.236406"
                                 y3="-1.783971"
                                 z3="-0.46391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.39861"
                                 y3="2.196111"
                                 z3="0.186352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.339774"
                                 y3="-0.355718"
                                 z3="0.069418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.739655"
                                 y3="-0.132088"
                                 z3="-0.422992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.922957"
                                 y3="0.712692"
                                 z3="0.057424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.225821"
                                 y3="0.353999"
                                 z3="-0.690405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.390854"
                                 y3="-1.215366"
                                 z3="0.985641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.039348"
                                 y3="-0.770863"
                                 z3="-0.774299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.858933"
                                 y3="0.18593"
                                 z3="-1.711765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.438471"
                                 y3="-1.696045"
                                 z3="-1.873541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.680987"
                                 y3="-2.910942"
                                 z3="-0.589995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.459231"
                                 y3="1.447682"
                                 z3="2.001185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.303403"
                                 y3="2.208711"
                                 z3="0.884568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.946598"
                                 y3="0.945522"
                                 z3="1.085288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.434921"
                                 y3="1.69667"
                                 z3="-0.452702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.869204"
                                 y3="-1.969685"
                                 z3="-1.352445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.547359"
                                 y3="-2.515215"
                                 z3="0.311616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.715723"
                                 y3="3.114803"
                                 z3="0.717548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.081918"
                                 y3="2.500707"
                                 z3="-0.831745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.549154"
                                 y3="0.036907"
                                 z3="-1.504394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.940799"
                                 y3="-1.212417"
                                 z3="-0.265306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.678095"
                                 y3="1.781441"
                                 z3="-0.087768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.048982"
                                 y3="0.558522"
                                 z3="1.145493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.12461"
                                 y3="0.521447"
                                 z3="-1.779462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.067254"
                                 y3="0.973465"
                                 z3="-0.332723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.500163"
                                 y3="-0.706821"
                                 z3="-0.536275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                        </bondArray>
                        <formula concise="C12H20O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.12779999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H20O/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h10H,2-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,7,9,4,6,5,8,11,2,3,10,1/CRV:11.3,12.3/rA:33OCC3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s6s7;s1s3s8;s1;s11;s12;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.728564 0.000000 2.434723 1.525921 0.000000 4.863299 1.549383 2.538083 0.000000 3.769249 1.563071 2.425968 2.626656 0.000000 3.082151 2.629454 1.507386 3.032737 3.861142 0.000000 5.238485 2.552807 2.910552 1.549830 3.966377 2.568105 0.000000 2.590356 2.495817 2.411536 3.818637 1.560667 3.886298 4.885077 0.000000 4.400110 3.013815 2.519899 2.559604 4.359014 1.555415 1.549683 4.817386 0.000000 1.408486 2.375963 1.361782 3.604999 2.403383 2.592370 4.227566 1.528081 3.744897 0.000000 1.477085 4.803111 3.708824 5.920947 4.411221 4.484807 6.486357 2.999441 5.673939 2.460063 0.000000 2.420909 6.106482 4.832436 7.181003 5.888496 5.255415 7.526851 4.482831 6.494564 3.739096 1.531227 0.000000 3.814736 7.347793 6.188738 8.412580 6.890113 6.725643 8.887122 5.432906 7.892657 4.995446 2.547314 1.544462 0.000000 4.271295 1.114530 2.168972 2.163359 2.207796 3.016853 2.855252 3.054015 3.503869 3.005793 5.429537 6.666574 7.955235 0.000000 5.810217 2.197512 3.496159 1.108258 2.978645 4.049631 2.198656 4.405088 3.523891 4.478941 6.818089 8.141928 9.333579 2.452040 0.000000 4.882816 2.177757 2.861626 1.110051 2.770505 3.407022 2.178353 3.875406 2.802780 3.701043 5.753804 7.028623 8.150746 3.075504 1.785406 0.000000 4.232218 2.186696 2.973445 2.653007 1.106855 4.295731 4.102191 2.190891 4.507095 2.955287 4.691140 6.186723 7.072148 3.051722 2.971339 2.363411 0.000000 4.649366 2.236508 3.345637 3.199993 1.104281 4.739175 4.587263 2.227635 5.215332 3.323774 5.224174 6.704779 7.640282 2.421057 3.189948 3.498076 1.783894 0.000000 3.627054 3.024358 2.153774 3.533948 4.367863 1.112320 2.885095 4.404027 2.176280 3.196935 5.099309 5.769434 7.289082 2.998512 4.391156 4.163794 4.989684 5.075528 0.000000 2.729737 3.544238 2.158372 3.994328 4.547891 1.105278 3.528625 4.248682 2.208519 2.766666 4.055769 4.558987 6.040928 4.011480 5.058358 4.166932 4.913518 5.502992 1.778184 0.000000 5.593186 2.811900 3.248012 2.185543 4.328943 2.825448 1.110600 5.229500 2.183650 4.593278 6.938454 7.939812 9.361424 2.664527 2.532320 3.095723 4.692893 4.776178 2.697782 3.861193 0.000000 6.213119 3.514606 3.946874 2.192202 4.795396 3.527362 1.107642 5.825485 2.191893 5.223276 7.404038 8.431048 9.756495 3.837576 2.519647 2.520182 4.744261 5.369645 3.865007 4.372633 1.779914 0.000000 2.914868 3.396611 3.259408 4.513110 2.224502 4.673893 5.655512 1.106534 5.513653 2.215148 2.781947 4.302125 4.981758 4.082110 5.085795 4.321434 2.381551 2.823255 5.324175 4.882441 6.134568 6.510410 0.000000 2.976663 3.087784 3.061913 4.556673 2.226782 4.466174 5.570227 1.110338 5.557969 2.182929 3.320407 4.677462 5.578927 3.282837 5.025919 4.795110 3.064225 2.436192 4.752431 4.833999 5.724589 6.568658 1.780529 0.000000 5.140537 4.025704 3.470568 3.520764 5.432177 2.192734 2.193946 5.840282 1.107576 4.669116 6.450139 7.090696 8.524816 4.350606 4.367607 3.807935 5.611539 6.252195 2.450671 2.582283 2.521124 2.517186 6.556569 6.519938 0.000000 4.428099 3.401133 2.856816 2.809408 4.474199 2.187228 2.178139 4.885529 1.108871 3.851733 5.508744 6.328202 7.617833 4.148196 3.812873 2.595454 4.371737 5.431862 3.085788 2.488796 3.093646 2.515307 5.381883 5.777529 1.783011 0.000000 2.127473 4.869524 3.894965 5.784530 4.353090 4.711643 6.442432 3.122020 5.656957 2.740875 1.110981 2.187074 2.815611 5.672049 6.677866 5.414113 4.363547 5.236414 5.508768 4.308243 7.051726 7.255217 2.621399 3.717311 6.490717 5.288629 0.000000 2.130397 4.964691 4.112052 6.233601 4.313299 5.112839 6.970923 2.771257 6.350697 2.758860 1.110150 2.185139 2.802800 5.476441 7.012596 6.138771 4.690237 4.934706 5.619019 4.852956 7.342823 7.930899 2.459031 2.785440 7.189373 6.271829 1.802647 0.000000 2.633106 6.229970 4.838772 7.127375 6.219943 4.979530 7.289755 4.969796 6.097002 3.966931 2.157461 1.106012 2.190027 6.853116 8.157481 6.922121 6.439032 7.140760 5.555829 4.120719 7.759560 8.121662 4.853887 5.331253 6.580828 5.852230 2.514902 3.088415 0.000000 2.623467 6.292086 4.999219 7.479566 6.185752 5.338489 7.739522 4.755333 6.721093 3.968878 2.156716 1.106140 2.190274 6.681596 8.418666 7.484787 6.656559 6.919656 5.644752 4.662023 8.005167 8.707825 4.768911 4.733346 7.244235 6.728260 3.089250 2.520842 1.775957 0.000000 4.165643 7.464266 6.372275 8.393999 6.921237 6.948405 8.932339 5.562389 7.954104 5.204078 2.820483 2.203337 1.106494 8.194176 9.309057 7.990877 6.928214 7.714420 7.648410 6.277519 9.522261 9.722452 4.949400 5.877512 8.627362 7.533239 2.635036 3.173008 2.557698 3.116683 0.000000 4.612454 8.261858 7.016762 9.309390 7.906887 7.390017 9.665933 6.451314 8.569432 5.893426 3.507607 2.195046 1.104393 8.835647 10.265528 9.066354 8.113958 8.671219 7.894301 6.602492 10.113791 10.527730 6.059842 6.561653 9.101048 8.306052 3.824523 3.815408 2.533951 2.535887 1.784923 0.000000 4.160937 7.518831 6.497532 8.699205 6.893261 7.212741 9.307074 5.373326 8.446291 5.207663 2.821977 2.203423 1.106507 8.052515 9.542695 8.488420 7.135229 7.511988 7.714516 6.648346 9.726305 10.222018 4.868957 5.340363 9.147550 8.237930 3.193562 2.622860 3.116495 2.556435 1.787511 1.785045 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5920586 0.3736646 0.3185122</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= 167 167 167 167 167 MxSgAt= 33 MxSgA2= 33.</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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= 7021 NPrTT= 34786 LenC2= 6510 LenP2D= 21682.</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= 170 RedAO= T EigKep= 1.11D-03 NBF= 170</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</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= 167 167 167 167 167 MxSgAt= 33 MxSgA2= 33.</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">-543.404254105467</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.479241654745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074987549278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.694387495233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.215145840488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.684387806637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.009999688596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.729353352541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044965545903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.730260653327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000907300786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.730299686693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039033366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.730306446937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006760245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.730440958012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000134511075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.730441247444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000289432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.730441223964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000023480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.730441268990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.730441274213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.730441274425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.730441274447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.730441274445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-543.730441274</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">5.413007424800e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.913250473316e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.003838099123e+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=108247756.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107356 IEndB=      107356 NGot=   402653184 MDV=   296905449</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   296905449 LenY=   296876108</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=  14535 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">3.98522062e-01 -4.25558603e-01 -3.68685763e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007591095 0.006615108 0.003457287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000996810 -0.001490352 -0.000083968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011579662 -0.009295896 -0.003523550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005938371 -0.001939997 0.001396580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001392385 -0.003457694 0.001697190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009867885 0.008849672 0.006258872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006413084 0.003205104 -0.003100531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004281401 -0.005648836 -0.001650869</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002093715 0.006676852 0.000696163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011245791 -0.000978088 0.000793989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000108239 0.013937455 0.009130990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001468628 0.000058134 -0.000192138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007966503 0.002933357 0.000201745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002872636 0.001450857 -0.001497053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002861892 -0.001977856 -0.000231320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002622326 0.000662224 -0.000722883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001483877 0.001926204 -0.001920848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000194490 -0.003013369 0.000331627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002932657 0.001172501 0.001417791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001204484 -0.001397889 0.000541640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000120670 -0.001159100 0.002276569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001520262 0.001226471 -0.000510657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002408652 -0.001195681 -0.002577090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002525178 -0.003070749 0.000923164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000704443 0.001761484 0.001294367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000259225 -0.000943975 -0.001310749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004526663 -0.001211266 -0.005039557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005088405 -0.004188145 -0.001166692</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000977873 -0.003164333 -0.001706972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001063749 -0.003048386 -0.001967160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000605915 -0.000335004 -0.006559784</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004162772 0.003136333 0.001156931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001307311 -0.006095141 0.002186916</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.013937455</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004042339</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">-543.736786614809</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.736818733264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032118455</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.736818577557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000155707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.736818846683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000269126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.736818886502</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.736818889811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.736818889915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.736818889924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.736818889924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-543.736818890</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">5.408102934650e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.893180232447e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.940862908153e+02</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=108247756.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107356 IEndB=      107356 NGot=   402653184 MDV=   296905449</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   296905449 LenY=   296876108</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=  14535 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="170">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="170">O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="170">-18.768263 -9.942032 -9.929689 -9.894509 -9.893143 -9.889998 -9.887774 -9.886859 -9.881193 -9.880156 -9.879779 -9.879647 -9.874721 -0.941321 -0.764119 -0.713987 -0.705303 -0.665467 -0.633204 -0.621959 -0.586526 -0.544771 -0.529810 -0.508606 -0.494793 -0.463484 -0.429418 -0.425377 -0.412784 -0.384271 -0.383205 -0.375887 -0.367137 -0.359697 -0.346354 -0.342794 -0.332777 -0.318199 -0.313353 -0.311666 -0.299077 -0.294546 -0.290320 -0.279002 -0.273320 -0.266959 -0.257996 -0.247956 -0.240047 -0.158872 0.013929 0.056615 0.086062 0.088124 0.106336 0.109569 0.113770 0.119802 0.124697 0.132045 0.136723 0.142222 0.148156 0.160507 0.161762 0.168359 0.172685 0.176494 0.183304 0.184779 0.188459 0.194562 0.198893 0.204381 0.206658 0.217721 0.220684 0.225328 0.228520 0.235553 0.241634 0.246856 0.264419 0.267438 0.271649 0.279591 0.287247 0.292014 0.305652 0.306444 0.316543 0.324474 0.331614 0.338922 0.347517 0.352237 0.361187 0.370637 0.382473 0.406356 0.412114 0.425753 0.430811 0.445341 0.462427 0.471106 0.474320 0.481717 0.494822 0.503853 0.511262 0.527335 0.545144 0.564665 0.577824 0.596479 0.624174 0.637869 0.706771 0.718279 0.753957 0.793288 0.838443 0.867480 0.881301 0.911538 0.923971 0.945509 0.949787 0.961159 0.972561 0.998416 1.009727 1.013454 1.039081 1.046525 1.060257 1.082565 1.104994 1.112673 1.116149 1.122728 1.134400 1.142788 1.171751 1.181577 1.195641 1.205257 1.213551 1.261107 1.288024 1.332549 1.368536 1.410716 1.436956 1.535114 1.781724 22.401764 22.501322 22.561448 22.584607 22.596809 22.629999 22.655068 22.655659 22.682418 22.692030 22.715872 22.810160 41.575398</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.408102934650D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT1587.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-16T07:49:12.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.237838 -0.186570 0.255342 -0.446057 -0.499805 -0.574109 -0.405389 -0.498973 -0.398525 0.077782 -0.217266 -0.388525 -0.694602 0.216460 0.204917 0.199487 0.218757 0.219325 0.208924 0.237401 0.193654 0.202438 0.212939 0.221227 0.199399 0.204627 0.195514 0.195878 0.216567 0.217274 0.211671 0.226261 0.211814</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="170">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="170">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  H  1S|2S|15  H  1S|2S|16  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="170">1.13232 0.85939 0.94313 0.90224 0.97249 1.24866 1.20943 0.17123 0.42188 0.40323 1.17433 0.81407 0.72310 0.59155 0.87726 0.85906 0.88129 0.05714 0.05222 0.15207 1.17434 0.81395 0.74095 0.42069 0.89160 0.87672 0.82305 -0.14171 -0.09287 0.20248 1.17432 0.81420 0.72505 0.62948 0.88893 0.87517 0.88532 0.15412 0.11443 0.17100 1.17432 0.81420 0.72357 0.64812 0.83944 0.90447 0.90389 0.08232 0.20120 0.19220 1.17425 0.81421 0.72129 0.66305 0.90337 0.87914 0.89605 0.18913 0.14651 0.18920 1.17431 0.81425 0.72316 0.63193 0.88333 0.86399 0.90171 0.14826 0.08050 0.17670 1.17427 0.81420 0.72349 0.64001 0.88122 0.87549 0.91304 0.12801 0.14365 0.22055 1.17432 0.81426 0.72379 0.62605 0.85672 0.88464 0.90441 0.06785 0.15277 0.19128 1.17447 0.81387 0.76185 0.36681 0.81367 0.85661 0.84886 -0.04465 0.13022 0.19905 1.17444 0.81416 0.74752 0.60823 0.76855 0.92829 0.87856 0.01639 0.14174 0.14430 1.17428 0.81426 0.72558 0.61072 0.85015 0.90547 0.90942 0.05463 0.17149 0.17289 1.17425 0.81440 0.72418 0.68415 0.88120 0.91614 0.90541 0.16503 0.21774 0.19755 0.51471 0.27033 0.51570 0.28158 0.51297 0.29500 0.51423 0.27852 0.51611 0.26940 0.51043 0.28276 0.51230 0.24757 0.51325 0.29578 0.51495 0.28270 0.51549 0.26988 0.51117 0.26674 0.51540 0.28602 0.51352 0.28472 0.51520 0.29375 0.51632 0.28950 0.51224 0.27229 0.51176 0.27283 0.51042 0.28077 0.51073 0.26429 0.51048 0.28089</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.264013 -0.182090 0.290791 -0.432029 -0.483720 -0.576210 -0.398138 -0.513931 -0.396106 0.079246 -0.222188 -0.388878 -0.680056 0.214960 0.202720 0.192030 0.207249 0.214499 0.206812 0.240136 0.190966 0.202352 0.214624 0.222083 0.198579 0.201768 0.191057 0.194176 0.215475 0.215408 0.208812 0.224986 0.208630</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.03241973e-01 -3.64153683e-01 -4.03362335e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.7708 -0.9256 -1.0252</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5817</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-74.4162 -79.2868 -80.8986</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.9035 -2.5868 -0.1333</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.7843 -1.0863 -2.6981 -0.9035 -2.5868 -0.1333</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">22.3865 -30.3336 23.9165 0.5340 -8.6077 8.0960 -1.4697 -8.8022 10.4513 -0.6526</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3715.9875 -846.6259 -279.2491 87.6616 82.1406 68.3140 -93.8406 65.0747 -90.8455 -759.9951 -679.5471 -191.5043 -33.9857 22.4492 20.0767</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-543.7368189</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.051E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.435E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">2.8135665,-0.8076087,-2.0059578,-0.6717003,-1.9232196,-0.0990991</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H20O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.303242 -0.3641537 -0.4033623</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.56009024"
                        y3="0.28340248"
                        z3="0.36299314">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000037123 0.000016143 0.000097205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000094241 0.000014855 0.000061491</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000055395 -0.000046276 -0.000018987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000046087 0.000012633 -0.000046577</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000038866 0.000001336 -0.000046524</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000012596 0.000024866 0.000020054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000008318 -0.000007337 0.000000124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000007135 -0.000016627 0.000000236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000784 0.000001358 -0.000008197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000066680 -0.000003319 -0.000033300</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000030506 0.000018650 -0.000058909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000035440 0.000025644 0.000012417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000031695 -0.000007879 0.000009158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000003602 0.000006984 -0.000027648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001014 -0.000005253 -0.000012414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000006784 -0.000006684 -0.000002461</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000009026 -0.000014859 0.000011681</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001611 -0.000012189 -0.000003678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000011207 -0.000008651 -0.000011660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000004080 -0.000013455 -0.000003880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003179 -0.000006114 -0.000009943</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002868 -0.000011856 -0.000009548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000017956 0.000005292 -0.000002764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000013903 0.000006773 0.000001983</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000006365 -0.000006920 -0.000005395</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000004797 -0.000005356 -0.000001516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000005290 -0.000005781 0.000017048</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000005485 0.000004331 0.000015615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000013473 0.000005689 0.000011709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000007371 -0.000006720 0.000005662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000388 0.000004913 0.000013143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000006790 0.000015887 0.000009239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000003290 0.000019922 0.000016639</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.99648117"
                        y3="-0.78693542"
                        z3="0.03532831"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.87305839"
                        y3="0.19704612"
                        z3="0.3485949"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.17540584"
                        y3="-0.08284128"
                        z3="-0.6822893"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.28375864"
                        y3="-1.90158713"
                        z3="-0.79699869"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.19163172"
                        y3="1.55226572"
                        z3="0.92661084"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.58749447"
                        y3="1.20916914"
                        z3="0.06795433"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.23640584"
                        y3="-1.78397085"
                        z3="-0.46391042"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.39861038"
                        y3="2.19611117"
                        z3="0.18635233"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.33977406"
                        y3="-0.35571751"
                        z3="0.06941772"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.7396553"
                        y3="-0.13208817"
                        z3="-0.42299237"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.92295684"
                        y3="0.71269216"
                        z3="0.05742364"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.22582052"
                        y3="0.35399887"
                        z3="-0.69040452"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.39085437"
                        y3="-1.21536562"
                        z3="0.9856408"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-4.03934785"
                        y3="-0.77086311"
                        z3="-0.77429888"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.85893287"
                        y3="0.18592974"
                        z3="-1.71176528"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.43847106"
                        y3="-1.69604469"
                        z3="-1.87354108"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.68098716"
                        y3="-2.91094165"
                        z3="-0.58999521"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.45923137"
                        y3="1.44768184"
                        z3="2.0011846"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.30340318"
                        y3="2.20871149"
                        z3="0.8845675"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.94659842"
                        y3="0.94552193"
                        z3="1.08528774"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.43492106"
                        y3="1.69666993"
                        z3="-0.45270176"/>
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                        x3="0.8692044"
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                        z3="-1.35244468"/>
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                        y3="-2.51521481"
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                        id="a25"
                        x3="-2.71572315"
                        y3="3.11480283"
                        z3="0.71754794"/>
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                        x3="-2.08191832"
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                        z3="-0.83174467"/>
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                        x3="2.54915429"
                        y3="0.03690688"
                        z3="-1.50439382"/>
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                        x3="2.94079946"
                        y3="-1.2124167"
                        z3="-0.26530581"/>
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                        x3="3.67809482"
                        y3="1.78144106"
                        z3="-0.08776823"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.04898181"
                        y3="0.55852192"
                        z3="1.14549303"/>
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                        id="a31"
                        x3="5.12461023"
                        y3="0.52144667"
                        z3="-1.7794618"/>
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                        id="a32"
                        x3="6.06725381"
                        y3="0.97346509"
                        z3="-0.33272284"/>
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                        id="a33"
                        x3="5.50016332"
                        y3="-0.70682077"
                        z3="-0.53627453"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.12779999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H20O/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h10H,2-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,7,9,4,6,5,8,11,2,3,10,1/CRV:11.3,12.3/rA:33OCC3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s6s7;s1s3s8;s1;s11;s12;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000271065</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">16-Mar-2018</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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H20O)]</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="1.56009"
                        y3="0.2834"
                        z3="0.36299"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-1.99648"
                        y3="-0.78694"
                        z3="0.03533"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.87306"
                        y3="0.19705"
                        z3="0.3486"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-3.17541"
                        y3="-0.08284"
                        z3="-0.68229"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.28376"
                        y3="-1.90159"
                        z3="-0.7970"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.19163"
                        y3="1.55227"
                        z3="0.92661"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.58749"
                        y3="1.20917"
                        z3="0.06795"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.23641"
                        y3="-1.78397"
                        z3="-0.46391"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.39861"
                        y3="2.19611"
                        z3="0.18635"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.33977"
                        y3="-0.35572"
                        z3="0.06942"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.73966"
                        y3="-0.13209"
                        z3="-0.42299"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.92296"
                        y3="0.71269"
                        z3="0.05742"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.22582"
                        y3="0.3540"
                        z3="-0.69041"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-2.39085"
                        y3="-1.21537"
                        z3="0.98564"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-4.03935"
                        y3="-0.77086"
                        z3="-0.7743"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.85893"
                        y3="0.18593"
                        z3="-1.71177"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.43847"
                        y3="-1.69605"
                        z3="-1.87354"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-1.68099"
                        y3="-2.91094"
                        z3="-0.5900"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.45923"
                        y3="1.44768"
                        z3="2.00118"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.3034"
                        y3="2.20871"
                        z3="0.88457"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.9466"
                        y3="0.94552"
                        z3="1.08529"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.43492"
                        y3="1.69667"
                        z3="-0.4527"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.8692"
                        y3="-1.96969"
                        z3="-1.35245"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.54736"
                        y3="-2.51522"
                        z3="0.31162"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.71572"
                        y3="3.1148"
                        z3="0.71755"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.08192"
                        y3="2.50071"
                        z3="-0.83175"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.54915"
                        y3="0.03691"
                        z3="-1.50439"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.9408"
                        y3="-1.21242"
                        z3="-0.26531"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.6781"
                        y3="1.78144"
                        z3="-0.08777"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.04898"
                        y3="0.55852"
                        z3="1.14549"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.12461"
                        y3="0.52145"
                        z3="-1.77946"/>
                  <atom elementType="H"
                        id="a32"
                        x3="6.06725"
                        y3="0.97347"
                        z3="-0.33272"/>
                  <atom elementType="H"
                        id="a33"
                        x3="5.50016"
                        y3="-0.70682"
                        z3="-0.53628"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a13 a33" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
               </bondArray>
               <formula concise="C12H20O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">160.12779999999998</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/C12H20O/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h10H,2-9H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,7,9,4,6,5,8,11,2,3,10,1/CRV:11.3,12.3/rA:33OCC3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s6s7;s1s3s8;s1;s11;s12;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;/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-16772.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=000271065-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">000271065</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">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 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="33">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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000320 0.000072 0.117928 0.030104</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.334520e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">814.5468419847</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">170</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">392</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">170</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">50</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">50</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">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</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="1.56009"
                                 y3="0.283402"
                                 z3="0.362993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.996481"
                                 y3="-0.786935"
                                 z3="0.035328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.873058"
                                 y3="0.197046"
                                 z3="0.348595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.175406"
                                 y3="-0.082841"
                                 z3="-0.682289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.283759"
                                 y3="-1.901587"
                                 z3="-0.796999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.191632"
                                 y3="1.552266"
                                 z3="0.926611">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.587494"
                                 y3="1.209169"
                                 z3="0.067954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.236406"
                                 y3="-1.783971"
                                 z3="-0.46391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.39861"
                                 y3="2.196111"
                                 z3="0.186352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.339774"
                                 y3="-0.355718"
                                 z3="0.069418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.739655"
                                 y3="-0.132088"
                                 z3="-0.422992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.922957"
                                 y3="0.712692"
                                 z3="0.057424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.225821"
                                 y3="0.353999"
                                 z3="-0.690405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.390854"
                                 y3="-1.215366"
                                 z3="0.985641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.039348"
                                 y3="-0.770863"
                                 z3="-0.774299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.858933"
                                 y3="0.18593"
                                 z3="-1.711765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.438471"
                                 y3="-1.696045"
                                 z3="-1.873541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.680987"
                                 y3="-2.910942"
                                 z3="-0.589995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.459231"
                                 y3="1.447682"
                                 z3="2.001185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.303403"
                                 y3="2.208711"
                                 z3="0.884568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.946598"
                                 y3="0.945522"
                                 z3="1.085288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.434921"
                                 y3="1.69667"
                                 z3="-0.452702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.869204"
                                 y3="-1.969685"
                                 z3="-1.352445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.547359"
                                 y3="-2.515215"
                                 z3="0.311616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.715723"
                                 y3="3.114803"
                                 z3="0.717548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.081918"
                                 y3="2.500707"
                                 z3="-0.831745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.549154"
                                 y3="0.036907"
                                 z3="-1.504394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.940799"
                                 y3="-1.212417"
                                 z3="-0.265306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.678095"
                                 y3="1.781441"
                                 z3="-0.087768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.048982"
                                 y3="0.558522"
                                 z3="1.145493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.12461"
                                 y3="0.521447"
                                 z3="-1.779462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="6.067254"
                                 y3="0.973465"
                                 z3="-0.332723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.500163"
                                 y3="-0.706821"
                                 z3="-0.536275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                        </bondArray>
                        <formula concise="C12H20O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.12779999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H20O/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h10H,2-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,7,9,4,6,5,8,11,2,3,10,1/CRV:11.3,12.3/rA:33OCC3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s6s7;s1s3s8;s1;s11;s12;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 3.728563 0.000000 2.434723 1.525921 0.000000 4.863298 1.549383 2.538083 0.000000 3.769249 1.563071 2.425968 2.626656 0.000000 3.082151 2.629454 1.507386 3.032737 3.861142 0.000000 5.238484 2.552806 2.910552 1.549829 3.966376 2.568105 0.000000 2.590355 2.495817 2.411535 3.818638 1.560668 3.886299 4.885077 0.000000 4.400109 3.013815 2.519899 2.559604 4.359014 1.555415 1.549683 4.817385 0.000000 1.408486 2.375962 1.361782 3.604999 2.403383 2.592371 4.227565 1.528081 3.744897 0.000000 1.477084 4.803110 3.708823 5.920946 4.411221 4.484807 6.486356 2.999441 5.673938 2.460062 0.000000 2.420909 6.106481 4.832435 7.181003 5.888496 5.255415 7.526850 4.482831 6.494564 3.739097 1.531227 0.000000 3.814737 7.347793 6.188738 8.412580 6.890113 6.725644 8.887122 5.432907 7.892657 4.995446 2.547315 1.544462 0.000000 4.271294 1.114530 2.168972 2.163360 2.207796 3.016853 2.855252 3.054015 3.503869 3.005792 5.429536 6.666574 7.955236 0.000000 5.810216 2.197512 3.496159 1.108258 2.978644 4.049631 2.198656 4.405088 3.523891 4.478941 6.818089 8.141928 9.333580 2.452041 0.000000 4.882815 2.177757 2.861627 1.110051 2.770505 3.407021 2.178352 3.875407 2.802780 3.701043 5.753804 7.028623 8.150747 3.075504 1.785406 0.000000 4.232217 2.186695 2.973445 2.653008 1.106854 4.295731 4.102191 2.190891 4.507095 2.955287 4.691140 6.186724 7.072148 3.051722 2.971339 2.363411 0.000000 4.649366 2.236509 3.345637 3.199994 1.104282 4.739176 4.587263 2.227635 5.215332 3.323773 5.224174 6.704779 7.640283 2.421057 3.189949 3.498077 1.783894 0.000000 3.627054 3.024359 2.153774 3.533948 4.367863 1.112320 2.885095 4.404028 2.176281 3.196935 5.099309 5.769434 7.289082 2.998512 4.391157 4.163794 4.989685 5.075529 0.000000 2.729737 3.544237 2.158372 3.994328 4.547891 1.105278 3.528625 4.248682 2.208519 2.766666 4.055768 4.558987 6.040928 4.011480 5.058358 4.166932 4.913518 5.502992 1.778184 0.000000 5.593186 2.811900 3.248012 2.185542 4.328943 2.825448 1.110601 5.229500 2.183650 4.593278 6.938453 7.939812 9.361424 2.664527 2.532320 3.095723 4.692893 4.776178 2.697782 3.861192 0.000000 6.213119 3.514606 3.946874 2.192202 4.795395 3.527362 1.107643 5.825486 2.191893 5.223277 7.404038 8.431048 9.756495 3.837577 2.519647 2.520181 4.744261 5.369645 3.865008 4.372633 1.779915 0.000000 2.914867 3.396610 3.259407 4.513110 2.224502 4.673893 5.655511 1.106534 5.513652 2.215148 2.781948 4.302126 4.981758 4.082110 5.085795 4.321434 2.381551 2.823255 5.324175 4.882441 6.134568 6.510410 0.000000 2.976663 3.087784 3.061913 4.556673 2.226782 4.466174 5.570226 1.110338 5.557969 2.182929 3.320407 4.677463 5.578928 3.282836 5.025918 4.795110 3.064224 2.436191 4.752431 4.833999 5.724589 6.568658 1.780530 0.000000 5.140537 4.025704 3.470569 3.520764 5.432177 2.192734 2.193946 5.840282 1.107576 4.669117 6.450138 7.090696 8.524816 4.350607 4.367607 3.807935 5.611539 6.252196 2.450671 2.582283 2.521124 2.517187 6.556569 6.519938 0.000000 4.428099 3.401133 2.856816 2.809408 4.474199 2.187228 2.178139 4.885529 1.108871 3.851733 5.508743 6.328202 7.617833 4.148196 3.812873 2.595454 4.371738 5.431863 3.085789 2.488796 3.093646 2.515308 5.381882 5.777529 1.783012 0.000000 2.127473 4.869523 3.894964 5.784530 4.353090 4.711643 6.442432 3.122020 5.656956 2.740876 1.110982 2.187075 2.815612 5.672049 6.677866 5.414113 4.363547 5.236414 5.508768 4.308243 7.051725 7.255217 2.621399 3.717311 6.490716 5.288629 0.000000 2.130397 4.964690 4.112051 6.233601 4.313298 5.112839 6.970922 2.771256 6.350697 2.758859 1.110151 2.185139 2.802801 5.476441 7.012596 6.138771 4.690237 4.934705 5.619019 4.852955 7.342823 7.930898 2.459031 2.785440 7.189372 6.271828 1.802647 0.000000 2.633107 6.229970 4.838772 7.127375 6.219944 4.979531 7.289755 4.969796 6.097002 3.966931 2.157461 1.106012 2.190027 6.853116 8.157482 6.922121 6.439033 7.140760 5.555829 4.120719 7.759560 8.121662 4.853887 5.331254 6.580828 5.852230 2.514903 3.088416 0.000000 2.623467 6.292086 4.999219 7.479567 6.185753 5.338490 7.739522 4.755333 6.721093 3.968878 2.156716 1.106140 2.190274 6.681596 8.418667 7.484787 6.656559 6.919656 5.644752 4.662023 8.005167 8.707825 4.768911 4.733347 7.244235 6.728260 3.089250 2.520843 1.775956 0.000000 4.165643 7.464266 6.372275 8.393999 6.921237 6.948405 8.932338 5.562389 7.954104 5.204078 2.820484 2.203337 1.106493 8.194176 9.309057 7.990877 6.928214 7.714420 7.648409 6.277519 9.522261 9.722452 4.949400 5.877512 8.627362 7.533239 2.635036 3.173009 2.557698 3.116683 0.000000 4.612454 8.261858 7.016762 9.309390 7.906887 7.390018 9.665933 6.451314 8.569431 5.893426 3.507608 2.195046 1.104393 8.835647 10.265528 9.066354 8.113958 8.671219 7.894301 6.602492 10.113791 10.527730 6.059842 6.561654 9.101048 8.306052 3.824524 3.815409 2.533951 2.535887 1.784923 0.000000 4.160937 7.518831 6.497532 8.699205 6.893261 7.212741 9.307074 5.373325 8.446290 5.207663 2.821977 2.203423 1.106507 8.052515 9.542695 8.488420 7.135229 7.511987 7.714516 6.648346 9.726304 10.222018 4.868957 5.340363 9.147550 8.237930 3.193562 2.622860 3.116495 2.556436 1.787511 1.785045 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H20O</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="1.488338"
                                 y3="-0.36966"
                                 z3="-0.441582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-1.9983"
                                 y3="0.947234"
                                 z3="-0.335134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.935519"
                                 y3="-0.146499"
                                 z3="-0.386896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.177602"
                                 y3="0.540837"
                                 z3="0.583927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.200857"
                                 y3="2.209323"
                                 z3="0.127905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.340104"
                                 y3="-1.589546"
                                 z3="-0.548577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.679767"
                                 y3="-0.884895"
                                 z3="0.241744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.29708"
                                 y3="1.917688"
                                 z3="-0.198925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.543681"
                                 y3="-1.930282"
                                 z3="0.375878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.312108"
                                 y3="0.393609"
                                 z3="-0.308409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.717509"
                                 y3="0.183469"
                                 z3="0.162542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.839526"
                                 y3="-0.827324"
                                 z3="-0.090498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.187547"
                                 y3="-0.346254"
                                 z3="0.489825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-2.411664"
                                 y3="1.112254"
                                 z3="-1.356935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-4.004275"
                                 y3="1.274239"
                                 z3="0.500443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.831322"
                                 y3="0.555409"
                                 z3="1.638484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.319972"
                                 y3="2.324123"
                                 z3="1.222327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.55932"
                                 y3="3.140212"
                                 z3="-0.345789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.647063"
                                 y3="-1.77683"
                                 z3="-1.601172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.482156"
                                 y3="-2.256327"
                                 z3="-0.346178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.068328"
                                 y3="-0.898568"
                                 z3="-0.798577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.526406"
                                 y3="-1.157833"
                                 z3="0.90173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.974197"
                                 y3="2.310222"
                                 z3="0.583282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.608933"
                                 y3="2.382445"
                                 z3="-1.157882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.924703"
                                 y3="-2.942069"
                                 z3="0.135388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.19931"
                                 y3="-1.953244"
                                 z3="1.429668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.564563"
                                 y3="0.336653"
                                 z3="1.252232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.961589"
                                 y3="1.162688"
                                 z3="-0.300048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.551827"
                                 y3="-1.796517"
                                 z3="0.358008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.927158"
                                 y3="-0.992971"
                                 z3="-1.180648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.124109"
                                 y3="-0.194439"
                                 z3="1.584016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.983867"
                                 y3="-1.087503"
                                 z3="0.299803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.503931"
                                 y3="0.611175"
                                 z3="0.034204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a13 a33" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                        </bondArray>
                        <formula concise="C12H20O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">160.12779999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H20O/c1-2-9-13-12-8-7-10-5-3-4-6-11(10)12/h10H,2-9H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,12,7,9,4,6,5,8,11,2,3,10,1/CRV:11.3,12.3/rA:33OCC3CCCCCCC3CCCHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s2;s3;s4;s5;s6s7;s1s3s8;s1;s11;s12;s2;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5920586 0.3736646 0.3185122</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= 7021 NPrTT= 34786 LenC2= 6510 LenP2D= 21682.</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= 170 RedAO= T EigKep= 1.11D-03 NBF= 170</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170</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= 166 166 167 167 167 MxSgAt= 33 MxSgA2= 33.</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">-543.430643033127</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.503297717605</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072654684477</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.700526822601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.197229104997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.690718090305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.009808732296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.735755064170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045036973865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.736579914043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000824849873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.736618928206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039014163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.736625652357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006724151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.736904189639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000278537282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.736904812481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000622842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.736904787475</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000025006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.736904832950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045475</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.736904836445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.736904837115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.736904837148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-543.736904837159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-543.736904837</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">5.408098693723e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.893179717315e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.940861011205e+02</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=108248044.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      107644 IEndB=      107644 NGot=   939524096 MDV=   833776073</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   833776073 LenY=   833746732</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=  14535 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=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 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=111111111111111111111111111111111</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= 939523592 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=108149995.</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= 14535 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 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 6.00D-15 1.00D-09 XBig12= 1.96D+02 9.78D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 6.00D-15 1.00D-09 XBig12= 7.59D+01 3.51D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 6.00D-15 1.00D-09 XBig12= 2.04D-01 3.97D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 6.00D-15 1.00D-09 XBig12= 4.17D-05 4.89D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">41 vectors produced by pass 4 Test12= 6.00D-15 1.00D-09 XBig12= 1.80D-09 3.68D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.00D-15 1.00D-09 XBig12= 5.45D-14 2.38D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 6.00D-15 1.00D-09 XBig12= 7.70D-17 1.01D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 441 with 102 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 131.89 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">171.484 6.425 125.712 0.988 1.349 98.466</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">252.148 16.411 196.996 6.027 3.299 171.617</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">PT1604.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-16T07:55:59.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-18.76826 -9.94203 -9.92969 -9.89452 -9.89314 -9.89001 -9.88777 -9.88687 -9.88120 -9.88016 -9.87979 -9.87965 -9.87474 -0.94132 -0.76413 -0.71399 -0.70531 -0.66547 -0.63321 -0.62196 -0.58653 -0.54477 -0.52981 -0.50861 -0.49480 -0.46349 -0.42943 -0.42537 -0.41279 -0.38427 -0.38321 -0.37589 -0.36714 -0.35970 -0.34636 -0.34280 -0.33278 -0.31820 -0.31335 -0.31167 -0.29908 -0.29455 -0.29032 -0.27900 -0.27332 -0.26696 -0.25800 -0.24796 -0.24004 -0.15887</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="120">0.01393 0.05661 0.08606 0.08812 0.10633 0.10956 0.11377 0.11980 0.12469 0.13204 0.13672 0.14222 0.14815 0.16051 0.16176 0.16835 0.17269 0.17650 0.18330 0.18477 0.18845 0.19456 0.19889 0.20438 0.20666 0.21771 0.22068 0.22533 0.22852 0.23555 0.24164 0.24685 0.26442 0.26743 0.27169 0.27959 0.28724 0.29201 0.30565 0.30645 0.31653 0.32447 0.33159 0.33893 0.34750 0.35227 0.36117 0.37063 0.38246 0.40633 0.41211 0.42575 0.43080 0.44536 0.46242 0.47108 0.47433 0.48172 0.49480 0.50384 0.51125 0.52730 0.54520 0.56466 0.57780 0.59646 0.62416 0.63785 0.70673 0.71822 0.75398 0.79328 0.83844 0.86748 0.88130 0.91156 0.92397 0.94550 0.94979 0.96116 0.97256 0.99841 1.00973 1.01345 1.03908 1.04652 1.06026 1.08256 1.10499 1.11268 1.11616 1.12272 1.13440 1.14279 1.17174 1.18157 1.19564 1.20526 1.21354 1.26110 1.28803 1.33256 1.36856 1.41072 1.43696 1.53512 1.78173 22.40175 22.50132 22.56144 22.58460 22.59681 22.62999 22.65506 22.65566 22.68241 22.69202 22.71587 22.81015 41.57540</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="33">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.264089 -0.182019 0.290270 -0.432003 -0.483716 -0.576033 -0.398324 -0.513917 -0.395989 0.079369 -0.222261 -0.388817 -0.680089 0.214964 0.202754 0.192086 0.207276 0.214527 0.206813 0.240108 0.191005 0.202378 0.214646 0.222109 0.198586 0.201760 0.191080 0.194217 0.215469 0.215396 0.208820 0.224987 0.208636</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.264089 0.032945 0.290270 -0.037164 -0.061913 -0.129112 -0.004940 -0.077162 0.004357 0.079369 0.163036 0.042048 -0.037646</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.36308936e-01 4.45308054e-01 2.75457641e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.71483723e+02 6.42493781e+00 1.25711705e+02 9.88176461e-01 1.34882277e+00 9.84656622e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-12.4150 -2.3493 -0.0002 0.0005 0.0007 14.1386 29.7523 59.7199 79.9429</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="93">27.8317 59.5780 79.9308 89.7661 118.1199 147.0035 174.7620 203.3922 225.9805 257.1912 300.4586 313.8526 356.3467 407.8018 439.4382 462.4923 488.7440 564.8978 606.9433 622.4969 697.3292 765.4009 795.0094 835.2122 851.7715 862.0764 888.4257 891.7593 902.7544 932.1727 940.5265 974.2121 985.3395 1023.5819 1051.0510 1054.0919 1060.8681 1082.4123 1100.1874 1116.8445 1132.1470 1138.0669 1142.0876 1161.0882 1188.1842 1211.6233 1226.4761 1236.5535 1238.9529 1259.3990 1272.6250 1282.0953 1294.0385 1298.7582 1307.2372 1320.0134 1328.9987 1334.8951 1340.9575 1343.4163 1377.5346 1392.6711 1457.2538 1459.0588 1463.2632 1466.3196 1472.1469 1472.4220 1476.7357 1480.1345 1480.7370 1490.5434 1702.2894 2907.8497 2937.7285 2941.6352 2958.7627 2959.9677 2962.0694 2972.3271 2976.3403 2993.8066 2999.0532 3002.1582 3020.5424 3021.6804 3026.0956 3035.1534 3043.4477 3049.6211 3064.7644 3078.3901 3081.3132</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">3.0006 1.7841 2.9055 2.8970 2.5226 2.4610 2.2651 2.9201 1.1676 2.7238 2.9185 1.8245 2.8713 3.7217 3.2414 3.1257 2.4035 2.7295 4.4461 2.8781 3.1078 1.0769 1.6768 1.6499 1.9727 2.3989 1.5049 1.3304 1.4750 2.6541 2.7586 2.2310 1.7755 4.2710 2.5089 2.7323 1.5594 1.6548 1.7309 1.4167 2.1968 1.4249 1.6741 1.6101 2.1634 1.5410 1.2863 1.4282 1.3374 1.3626 1.3022 1.1165 1.3589 1.8282 1.3436 1.4009 1.5389 1.5832 1.5213 1.8342 1.4540 1.2164 1.0863 1.0895 1.0886 1.0832 1.0865 1.0706 1.0966 1.0483 1.0631 1.0844 9.1884 1.0818 1.0681 1.0554 1.0639 1.0589 1.0646 1.0614 1.0361 1.0661 1.1051 1.0606 1.0953 1.0954 1.0999 1.0982 1.0974 1.1014 1.1027 1.1029 1.0988</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0014 0.0037 0.0109 0.0138 0.0207 0.0313 0.0408 0.0712 0.0351 0.1062 0.1552 0.1059 0.2148 0.3647 0.3688 0.3939 0.3383 0.5132 0.9650 0.6571 0.8904 0.3717 0.6244 0.6781 0.8433 1.0504 0.6998 0.6234 0.7082 1.3588 1.4378 1.2476 1.0156 2.6365 1.6330 1.7887 1.0340 1.1423 1.2344 1.0412 1.6590 1.0874 1.2865 1.2789 1.7995 1.3329 1.1400 1.2867 1.2096 1.2734 1.2426 1.0813 1.3407 1.8169 1.3528 1.4382 1.6014 1.6621 1.6117 1.9503 1.6256 1.3900 1.3592 1.3665 1.3733 1.3722 1.3873 1.3676 1.4089 1.3531 1.3734 1.4195 15.6876 5.3895 5.4310 5.3807 5.4877 5.4659 5.5034 5.5247 5.4077 5.6297 5.8561 5.6319 5.8875 5.8926 5.9340 5.9606 5.9888 6.0349 6.1025 6.1577 6.1464</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">1.5574 0.0354 0.3132 0.0986 4.3108 1.0331 1.9694 1.3579 0.1895 1.5591 2.9154 1.1222 0.4359 0.2966 0.3734 1.0820 1.5268 1.5499 7.1000 6.2537 5.2041 6.7191 1.5103 20.0068 0.9949 5.0063 1.0882 1.4877 9.9219 2.9991 9.2255 9.0641 7.4678 96.2616 8.0104 4.0773 0.7071 4.9893 8.3710 3.0938 17.0239 0.7831 10.7938 20.0230 78.3738 92.8581 4.2683 16.0297 2.2204 7.9144 7.9072 1.1018 13.6698 18.6566 1.3179 9.5194 0.1684 4.6899 3.9440 36.8454 2.8756 20.7987 6.8232 1.8075 7.7518 12.8325 12.5328 3.1633 4.9979 10.6738 2.8060 18.4103 72.6459 42.3305 49.4949 32.9955 69.2692 46.2120 30.8231 39.1660 41.4571 40.2103 33.7628 23.1028 73.1350 50.4041 58.0015 54.9844 53.2303 0.2346 60.8214 88.7478 44.3623</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="33">8 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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="9207">-0.01 -0.08 0.16 0.02 0.00 -0.01 0.00 -0.02 0.04 -0.04 0.03 -0.08 0.02 -0.02 0.03 -0.03 -0.02 0.03 -0.06 0.04 -0.11 0.03 -0.05 0.08 -0.09 0.01 -0.04 0.00 -0.05 0.09 0.03 0.01 0.00 0.02 -0.01 0.04 0.08 0.13 -0.21 0.08 0.01 -0.04 -0.02 0.05 -0.12 -0.10 0.02 -0.06 -0.02 -0.02 0.02 0.06 -0.01 0.02 0.03 -0.01 0.01 -0.05 -0.03 0.08 0.00 0.05 -0.13 -0.10 0.06 -0.16 0.01 -0.05 0.10 0.07 -0.06 0.09 -0.10 0.02 -0.06 -0.15 0.01 -0.02 0.12 0.14 0.00 -0.01 -0.05 -0.14 0.11 0.06 0.25 -0.11 -0.20 0.06 0.22 0.34 -0.24 0.08 0.12 -0.17 0.00 0.05 -0.44 0.00 0.01 -0.05 0.00 0.01 0.03 0.00 0.01 -0.04 0.03 -0.02 0.06 0.01 0.00 0.04 -0.01 0.02 -0.07 0.02 -0.01 0.04 0.00 0.01 -0.02 0.03 -0.02 -0.04 0.00 0.01 -0.04 0.01 0.05 -0.10 -0.05 -0.08 0.16 -0.02 0.01 0.01 -0.04 0.04 0.05 0.03 -0.02 0.12 0.07 -0.05 0.05 0.05 -0.04 0.05 -0.01 0.01 0.08 -0.04 0.05 -0.06 0.00 0.01 -0.12 -0.02 0.02 0.05 0.05 -0.03 0.06 0.03 0.00 -0.04 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