<?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-KIMIK2081</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000250096</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Feb-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="-0.55355"
                        y3="0.5332"
                        z3="1.02564"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.16208"
                        y3="1.27513"
                        z3="-1.01989"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.75457"
                        y3="0.48688"
                        z3="0.29517"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.68111"
                        y3="1.31203"
                        z3="0.94723"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.70495"
                        y3="-0.18387"
                        z3="1.07724"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.80683"
                        y3="0.39079"
                        z3="-1.10366"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.5908"
                        y3="-0.29382"
                        z3="0.16791"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.40645"
                        y3="0.5782"
                        z3="-0.05621"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.70862"
                        y3="-0.9376"
                        z3="0.46112"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.8099"
                        y3="-0.36515"
                        z3="-1.7142"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.76314"
                        y3="-1.02792"
                        z3="-0.9332"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.5909"
                        y3="-1.10241"
                        z3="1.4193"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.55602"
                        y3="-0.28824"
                        z3="-0.76926"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.80407"
                        y3="-1.09198"
                        z3="-0.71863"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.87116"
                        y3="1.52239"
                        z3="2.01598"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.48345"
                        y3="2.25544"
                        z3="0.40161"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.66213"
                        y3="-0.12394"
                        z3="2.16319"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.0523"
                        y3="0.90265"
                        z3="-1.70909"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.44719"
                        y3="-1.4564"
                        z3="1.06937"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.84841"
                        y3="-0.43851"
                        z3="-2.79981"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.54535"
                        y3="-1.61483"
                        z3="-1.41082"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.4936"
                        y3="-1.71862"
                        z3="1.52284"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.71809"
                        y3="-1.77385"
                        z3="1.45251"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.51975"
                        y3="-0.45443"
                        z3="2.30699"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.45342"
                        y3="0.34644"
                        z3="-1.66062"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.69246"
                        y3="-0.44274"
                        z3="-0.75029"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-4.88511"
                        y3="-1.71071"
                        z3="0.18799"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.86882"
                        y3="-1.77153"
                        z3="-1.58251"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <formula concise="C12H14O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.12719999999996</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/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,11,9,10,5,6,4,7,3,8,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.1/rA:28OO1C3CC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;;s1s2s7;s5;s6;s9s10;s7;s7;s13;s4;s4;s5;s6;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;/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-30728.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=000250096.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">000250096</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="28">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 9 9 10 10 11 12 12 12 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">4 8 8 4 5 6 15 16 9 17 10 18 8 12 13 11 19 11 20 21 22 23 24 14 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.4619 1.3784 1.2141 1.5028 1.4017 1.4031 1.1057 1.1076 1.3982 1.0884 1.3966 1.0945 1.4877 1.4899 1.3453 1.3983 1.0884 1.3992 1.0888 1.0883 1.0979 1.1017 1.1013 1.4853 1.099 1.1008 1.1006 1.101</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">4 4 4 5 1 1 1 3 3 15 3 3 9 3 3 10 8 8 12 1 1 2 5 5 11 6 6 11 9 9 10 7 7 7 22 22 23 7 7 14 13 13 13 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">8 5 6 6 3 15 16 15 16 16 9 17 17 10 18 18 12 13 13 2 7 7 11 19 19 11 20 20 10 21 21 22 23 24 23 24 24 14 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">117.5879 120.3297 119.7878 119.8823 109.5136 101.2257 109.2369 113.6462 112.4216 110.1676 119.9201 120.2415 119.8379 119.9781 119.5897 120.4294 116.4031 117.6315 125.9649 121.1434 110.8074 128.0426 120.1451 119.8543 120.0005 120.1113 119.8535 120.0353 119.9611 120.0309 120.0079 112.5744 110.8566 110.9578 107.8472 107.899 106.4452 125.2295 120.0255 114.7449 110.9764 113.2125 110.895 107.2071 107.0965 107.1595</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">8 8 8 4 4 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 17 17 3 3 18 18 12 12 13 13 8 8 8 13 13 13 8 8 12 12 5 5 19 19 6 6 20 20 7 7 7 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">4 4 4 8 8 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">3 15 16 2 7 1 15 16 1 15 16 9 17 9 17 10 18 10 18 11 19 11 19 11 20 11 20 1 2 1 2 22 23 24 22 23 24 14 25 14 25 10 21 10 21 9 21 9 21 26 27 28 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">-87.5766 152.1475 35.9455 -2.4332 178.43 -98.4177 13.9554 139.9569 81.7415 -165.8854 -39.8839 -179.315 0.9595 0.5256 -179.1999 179.4239 -1.1888 -0.4176 178.9697 -0.25 179.8803 179.4766 -0.3931 0.0331 179.9863 -179.349 0.6042 -4.3285 176.6096 175.9312 -3.1307 179.7904 -59.3072 58.7491 -0.4939 120.4085 -121.5352 179.8762 -0.0632 0.1636 -179.7758 -0.1349 179.9795 179.7347 -0.1509 0.2435 -179.8709 -179.7096 0.176 121.1901 0.5829 -119.9038 -58.8677 -179.4749 60.0384</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">139</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 6328 NPrTT= 32214 LenC2= 5806 LenP2D= 19421.</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= 168 RedAO= T EigKep= 9.85D-04 NBF= 168</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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 10 out of a maximum of 139</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="78">0.00162 0.00779 0.00909 0.00958 0.01037 0.01470 0.01549 0.01701 0.02055 0.02084 0.02101 0.02106 0.02108 0.02112 0.02113 0.02121 0.02396 0.02806 0.06095 0.06362 0.07035 0.07167 0.07378 0.07448 0.07508 0.11439 0.14016 0.15111 0.15874 0.15994 0.16000 0.16000 0.16000 0.16001 0.16004 0.16007 0.16026 0.16030 0.16222 0.21053 0.21997 0.22014 0.22587 0.23453 0.23881 0.24952 0.25183 0.25538 0.27219 0.27751 0.32317 0.32901 0.33112 0.33506 0.33547 0.33582 0.33620 0.33697 0.33764 0.33852 0.33973 0.34340 0.34955 0.34984 0.35003 0.35012 0.35427 0.37703 0.39754 0.41731 0.41938 0.45256 0.45804 0.45962 0.49027 0.51755 0.58108 0.85507</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.84975169D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00077830 0.00000030</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000022 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="129">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="129">2.84799 2.65194 2.38068 2.85968 2.67965 2.68256 2.08150 2.08548 2.66995 2.07330 2.66878 2.07060 2.83153 2.86216 2.58740 2.67275 2.07076 2.67414 2.07069 2.07109 2.08247 2.08750 2.08779 2.84389 2.07931 2.09363 2.08232 2.09374 2.02756 2.10093 2.10255 2.07970 1.94627 1.79554 1.87975 1.95181 1.95012 1.93344 2.10448 2.08596 2.09274 2.09971 2.07780 2.10559 2.06146 2.02220 2.19953 2.13831 1.93752 2.20732 2.09360 2.09440 2.09518 2.09793 2.09130 2.09395 2.09093 2.09553 2.09672 1.95109 1.93298 1.93465 1.89323 1.89275 1.85594 2.23132 2.02518 2.02669 1.92489 1.98112 1.92430 1.88745 1.85374 1.88741 -1.59918 2.58946 0.54635 -0.01888 3.13040 -1.61577 0.38401 2.56264 1.52935 -2.75405 -0.57543 -3.14137 0.00229 -0.00326 3.14040 -3.14095 -0.01289 0.00413 3.13219 0.00131 3.13946 3.14082 -0.00421 -0.00306 -3.14157 -3.13090 0.01377 -0.02293 3.12672 3.12100 -0.01253 -3.12968 -1.01625 1.03951 0.00930 2.12274 -2.10469 3.14079 -0.00045 0.00175 -3.13949 -0.00018 3.13928 -3.13834 0.00113 0.00106 -3.13840 3.13957 0.00011 2.12644 0.00545 -2.11505 -1.01550 -3.13649 1.02619</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="129">-0.00009 0.00003 0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00005 0.00001 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 0.00001 -0.00001 0.00001 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 -0.00002 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 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00000 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 0.00000 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 0.00000 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="129">-0.00038 0.00008 0.00004 0.00008 0.00006 -0.00008 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00008 -0.00001 0.00002 0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00000 -0.00003 -0.00003 -0.00002 0.00006 -0.00012 0.00017 -0.00005 0.00017 0.00004 0.00008 -0.00011 -0.00010 -0.00006 0.00004 -0.00003 -0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00010 0.00000 0.00010 -0.00002 0.00000 0.00003 0.00003 -0.00003 0.00000 -0.00002 0.00003 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00004 0.00000 -0.00005 -0.00003 0.00008 -0.00003 -0.00006 -0.00004 0.00006 0.00000 0.00008 0.00045 0.00048 0.00049 0.00003 0.00011 0.00064 0.00073 0.00049 0.00067 0.00075 0.00051 0.00009 0.00013 0.00007 0.00011 -0.00011 -0.00018 -0.00009 -0.00015 -0.00002 -0.00004 -0.00005 -0.00007 0.00005 0.00002 0.00012 0.00008 -0.00031 -0.00022 -0.00033 -0.00025 0.00050 0.00048 0.00047 0.00053 0.00050 0.00050 0.00006 0.00004 0.00004 0.00002 -0.00002 -0.00005 0.00000 -0.00003 0.00000 0.00004 0.00004 0.00007 -0.00019 -0.00020 -0.00024 -0.00017 -0.00018 -0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="129">-0.00008 0.00003 -0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00008 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00002 -0.00006 0.00004 -0.00003 0.00011 0.00010 -0.00005 -0.00008 -0.00003 -0.00003 0.00001 0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00006 -0.00012 -0.00016 0.00021 0.00030 0.00015 0.00023 0.00032 0.00017 -0.00004 -0.00006 -0.00006 -0.00008 0.00003 0.00002 0.00005 0.00004 0.00007 0.00005 0.00009 0.00007 -0.00005 -0.00003 -0.00004 -0.00002 0.00016 0.00011 0.00010 0.00006 0.00038 0.00041 0.00041 0.00044 0.00047 0.00047 0.00006 0.00004 0.00000 -0.00002 -0.00006 0.00001 -0.00004 0.00003 0.00005 -0.00002 0.00003 -0.00004 -0.00021 -0.00019 -0.00020 -0.00019 -0.00017 -0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="129">-0.00046 0.00011 0.00003 0.00006 0.00004 -0.00008 0.00001 0.00002 -0.00005 0.00000 0.00001 0.00000 -0.00016 0.00001 0.00003 0.00002 -0.00001 -0.00005 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00003 -0.00001 0.00005 -0.00010 0.00011 -0.00001 0.00014 0.00015 0.00019 -0.00016 -0.00018 -0.00009 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00012 0.00003 0.00009 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00004 0.00006 -0.00003 -0.00005 -0.00001 0.00003 -0.00001 0.00007 0.00045 0.00048 0.00044 -0.00008 -0.00005 0.00085 0.00103 0.00064 0.00089 0.00107 0.00068 0.00005 0.00006 0.00001 0.00002 -0.00008 -0.00015 -0.00003 -0.00011 0.00005 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00008 0.00007 -0.00015 -0.00011 -0.00023 -0.00019 0.00089 0.00089 0.00088 0.00097 0.00097 0.00097 0.00012 0.00008 0.00004 0.00000 -0.00008 -0.00004 -0.00004 -0.00001 0.00005 0.00002 0.00007 0.00003 -0.00040 -0.00039 -0.00044 -0.00036 -0.00035 -0.00040</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="129">2.84753 2.65205 2.38071 2.85975 2.67969 2.68248 2.08151 2.08550 2.66990 2.07331 2.66879 2.07060 2.83137 2.86217 2.58743 2.67277 2.07075 2.67409 2.07069 2.07109 2.08246 2.08748 2.08779 2.84389 2.07931 2.09362 2.08229 2.09373 2.02762 2.10083 2.10265 2.07969 1.94640 1.79569 1.87994 1.95165 1.94994 1.93335 2.10449 2.08594 2.09275 2.09972 2.07782 2.10557 2.06145 2.02219 2.19955 2.13819 1.93755 2.20741 2.09359 2.09439 2.09520 2.09794 2.09127 2.09397 2.09093 2.09555 2.09671 1.95108 1.93295 1.93465 1.89325 1.89276 1.85596 2.23130 2.02514 2.02675 1.92486 1.98107 1.92429 1.88749 1.85373 1.88748 -1.59874 2.58994 0.54678 -0.01896 3.13035 -1.61492 0.38504 2.56328 1.53024 -2.75299 -0.57475 -3.14132 0.00236 -0.00325 3.14043 -3.14103 -0.01304 0.00409 3.13208 0.00136 3.13947 3.14085 -0.00421 -0.00305 -3.14158 -3.13082 0.01384 -0.02308 3.12661 3.12078 -0.01272 -3.12879 -1.01536 1.04039 0.01028 2.12371 -2.10372 3.14091 -0.00037 0.00179 -3.13949 -0.00026 3.13923 -3.13838 0.00112 0.00111 -3.13839 3.13964 0.00014 2.12604 0.00506 -2.11549 -1.01586 -3.13684 1.02579</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">0.000088 0.000011 0.002478 0.000778</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.799999e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 1 2 3 3 3 4 4 5 5 6 6 7 7 7 9 9 10 10 11 12 12 12 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">4 8 8 4 5 6 15 16 9 17 10 18 8 12 13 11 19 11 20 21 22 23 24 14 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.5071 1.4033 1.2598 1.5133 1.418 1.4196 1.1015 1.1036 1.4129 1.0971 1.4123 1.0957 1.4984 1.5146 1.3692 1.4144 1.0958 1.4151 1.0958 1.096 1.102 1.1047 1.1048 1.5049 1.1003 1.1079 1.1019 1.108</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">4 4 4 5 1 1 1 3 3 15 3 3 9 3 3 10 8 8 12 1 1 2 5 5 11 6 6 11 9 9 10 7 7 7 22 22 23 7 7 14 13 13 13 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">8 5 6 6 3 15 16 15 16 16 9 17 17 10 18 18 12 13 13 2 7 7 11 19 19 11 20 20 10 21 21 22 23 24 23 24 24 14 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">116.1708 120.3743 120.4671 119.1582 111.5129 102.8767 107.7016 111.8306 111.7337 110.778 120.5779 119.5167 119.9053 120.3047 119.0492 120.6416 118.1128 115.8634 126.0236 122.5162 111.0119 126.4703 119.9545 120.0004 120.0448 120.2027 119.8226 119.9745 119.8017 120.0651 120.1331 111.7894 110.7513 110.8473 108.4743 108.4468 106.3377 127.845 116.0342 116.1208 110.2879 113.5097 110.2546 108.1432 106.2118 108.1405</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="54">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="54">8 8 8 4 4 5 5 5 6 6 6 4 4 6 6 4 4 5 5 3 3 17 17 3 3 18 18 12 12 13 13 8 8 8 13 13 13 8 8 12 12 5 5 19 19 6 6 20 20 7 7 7 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="54">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="54">4 4 4 8 8 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="54">3 15 16 2 7 1 15 16 1 15 16 9 17 9 17 10 18 10 18 11 19 11 19 11 20 11 20 1 2 1 2 22 23 24 22 23 24 14 25 14 25 10 21 10 21 9 21 9 21 26 27 28 26 27</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="54">-91.6265 148.365 31.3034 -1.0817 179.3586 -92.5767 22.0023 146.8282 87.6253 -157.7957 -32.9698 -179.9874 0.1313 -0.1868 179.9319 -179.9632 -0.7384 0.2364 179.4612 0.0749 179.8778 179.9558 -0.2413 -0.1751 -179.9987 -179.3874 0.789 -1.3138 179.1479 178.8204 -0.7179 -179.3177 -58.2266 59.5595 0.533 121.624 -120.5898 179.9541 -0.026 0.1005 -179.8796 -0.0106 179.8673 -179.8134 0.0645 0.0607 -179.8171 179.8841 0.0062 121.836 0.3121 -121.1836 -58.1839 -179.7077</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="54">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.553548"
                                 y3="0.533198"
                                 z3="1.025641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.162078"
                                 y3="1.275134"
                                 z3="-1.01989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.754567"
                                 y3="0.48688"
                                 z3="0.295172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.681114"
                                 y3="1.312027"
                                 z3="0.94723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.70495"
                                 y3="-0.183865"
                                 z3="1.077239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.806825"
                                 y3="0.390787"
                                 z3="-1.10366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.590801"
                                 y3="-0.293822"
                                 z3="0.167905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.406446"
                                 y3="0.578203"
                                 z3="-0.056205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.708618"
                                 y3="-0.937601"
                                 z3="0.461118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.809904"
                                 y3="-0.365147"
                                 z3="-1.714203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.763141"
                                 y3="-1.027916"
                                 z3="-0.933201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.5909"
                                 y3="-1.102406"
                                 z3="1.419301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.556022"
                                 y3="-0.288237"
                                 z3="-0.769255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.804067"
                                 y3="-1.091985"
                                 z3="-0.718633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.871159"
                                 y3="1.52239"
                                 z3="2.015978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.483446"
                                 y3="2.255438"
                                 z3="0.401614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.66213"
                                 y3="-0.123941"
                                 z3="2.163193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.052296"
                                 y3="0.902645"
                                 z3="-1.709092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.447195"
                                 y3="-1.456401"
                                 z3="1.069367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.848409"
                                 y3="-0.438508"
                                 z3="-2.799814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.545351"
                                 y3="-1.614832"
                                 z3="-1.410823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.493599"
                                 y3="-1.718619"
                                 z3="1.522842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.71809"
                                 y3="-1.773853"
                                 z3="1.452512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.519745"
                                 y3="-0.454433"
                                 z3="2.306993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.453418"
                                 y3="0.346438"
                                 z3="-1.660616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.692457"
                                 y3="-0.44274"
                                 z3="-0.750294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-4.885108"
                                 y3="-1.710705"
                                 z3="0.187993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.868824"
                                 y3="-1.771527"
                                 z3="-1.582513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C12H14O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,11,9,10,5,6,4,7,3,8,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.1/rA:28OO1C3CC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;;s1s2s7;s5;s6;s9s10;s7;s7;s13;s4;s4;s5;s6;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.259419 0.000000 2.421389 3.295080 0.000000 1.461887 2.695975 1.502780 0.000000 3.336862 4.634710 1.401697 2.520021 0.000000 3.182069 3.098947 1.403102 2.514370 2.427586 0.000000 2.360100 2.431816 4.416777 3.727134 5.374380 4.628680 0.000000 1.378351 1.214132 3.181793 2.429668 4.332323 3.384878 1.487733 0.000000 4.544006 5.550969 2.423840 3.803013 1.398239 2.798207 6.339015 5.359959 0.000000 4.430189 4.353072 2.424309 3.798406 2.799290 1.396555 5.719706 4.627794 2.422274 0.000000 4.990786 5.437769 2.799621 4.302353 2.423646 2.422591 6.490293 5.483919 1.398304 1.399245 0.000000 2.642153 3.693763 4.761573 4.093704 5.385792 5.285352 1.489899 2.530711 6.374104 6.287375 6.775961 0.000000 3.593224 2.870177 5.471395 4.843603 6.528415 5.415997 1.345344 2.424837 7.396654 6.436137 7.358271 2.526679 0.000000 4.873461 4.354089 6.821752 6.216236 7.774006 6.786070 2.514271 3.843458 8.595432 7.713106 8.570134 3.077171 1.485325 0.000000 1.997263 3.662196 2.194052 1.105709 2.674944 3.447918 4.324253 3.220701 4.064520 4.608229 4.854408 4.385365 5.534964 6.820648 0.000000 2.104965 2.385250 2.180568 1.107607 3.367751 2.737536 4.000543 2.567958 4.538807 4.093477 4.828928 4.665019 4.915132 6.357514 1.814897 0.000000 3.473678 5.168558 2.164781 2.732214 1.088449 3.415965 5.621683 4.687435 2.157369 3.887701 3.408380 5.394914 6.876893 8.061397 2.437141 3.675768 0.000000 3.192803 2.348872 2.164052 2.713193 3.416930 1.094468 4.269286 2.980388 3.892604 2.167143 3.417273 5.203840 4.851607 6.265504 3.780614 2.570743 4.317411 0.000000 5.382179 6.579531 3.409687 4.675733 2.157505 3.886606 7.190105 6.298543 1.088401 3.408786 2.159122 7.055675 8.294373 9.429506 4.749453 5.471284 2.481605 4.980991 0.000000 5.210723 4.710489 3.410538 4.669248 3.888054 2.156285 6.197846 5.163805 3.409213 1.088768 2.160644 6.915763 6.720304 7.957307 5.562957 4.806198 4.976454 2.492867 4.308455 0.000000 6.045590 6.409327 3.887941 5.390663 3.409574 3.408281 7.427120 6.486006 2.159381 2.159983 1.088322 7.694041 8.234301 9.389575 5.923244 5.896015 4.306143 4.316027 2.487183 2.488503 0.000000 3.736548 4.567716 5.823628 5.190797 6.401253 6.280334 2.163549 3.482095 7.321829 7.214187 7.692171 1.097864 2.702517 2.670994 5.458794 5.732989 6.391091 6.162920 7.958053 7.781073 8.558147 0.000000 2.619325 3.964624 4.302290 3.941338 4.715101 4.862582 2.145304 2.811675 5.579547 5.702216 6.024279 1.101699 3.243655 3.834328 4.229293 4.710237 4.734301 4.983414 6.185331 6.381092 6.888735 1.777760 0.000000 2.546215 3.987833 4.816974 3.900620 5.374285 5.573702 2.146286 2.808999 6.514078 6.677061 7.092418 1.101331 3.250353 3.844348 3.935829 4.471356 5.194394 5.543472 7.146601 7.409238 8.067482 1.778047 1.764556 0.000000 3.957285 2.554064 5.564884 4.982728 6.760367 5.289832 2.120738 2.611119 7.579266 6.303842 7.382188 3.511264 1.099029 2.186469 5.796738 4.836938 7.227911 4.540173 8.551182 6.451894 8.239495 3.794796 4.147115 4.153921 0.000000 5.524019 4.852639 7.577292 6.825189 8.597868 7.553732 3.238138 4.460266 9.491713 8.557177 9.475454 3.842129 2.142098 1.100799 7.388846 6.837312 8.853765 6.944138 10.351387 8.783333 10.325832 3.410277 4.734956 4.406046 2.542594 0.000000 4.949663 4.922923 6.994723 6.379356 7.793008 7.132083 2.696629 4.171309 8.632752 8.040030 8.747313 2.673862 2.169380 1.100615 6.850478 6.678121 7.961158 6.758794 9.377279 8.387655 9.565509 1.928259 3.410718 3.415161 3.114310 1.771985 0.000000 5.543991 4.831010 7.245372 6.834451 8.182726 7.033434 3.230629 4.454089 8.856883 7.807568 8.688232 3.827212 2.141258 1.101027 7.533023 6.985700 8.570888 6.498221 9.691232 7.925557 9.417044 3.396656 4.374758 4.730874 2.548578 1.771055 1.771625 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4895367 0.3253931 0.3139325</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="168">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="168">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="168">1.13234 0.85929 0.94721 0.89061 1.04594 1.21468 1.18160 0.22690 0.41539 0.33858 1.13242 0.85925 0.96834 0.83872 1.23662 1.07059 1.11348 0.41365 0.32317 0.28752 1.17436 0.81399 0.75966 0.34416 0.86243 0.82158 0.92356 -0.01022 0.07091 -0.24261 1.17436 0.81407 0.74288 0.70366 0.74810 0.88717 0.97777 0.05758 0.15058 0.24537 1.17438 0.81404 0.75481 0.53105 0.86838 0.81561 0.94193 0.11885 0.18301 0.21672 1.17437 0.81399 0.75456 0.55264 0.88249 0.81755 0.92593 0.15687 0.20168 0.08344 1.17436 0.81397 0.75814 0.35736 0.87619 0.83178 0.89841 0.04808 0.07654 -0.08547 1.17454 0.81386 0.80811 0.21328 0.85939 0.82199 0.80605 0.09678 0.12257 0.09872 1.17438 0.81413 0.75600 0.50786 0.87585 0.81920 0.92751 0.15468 0.19355 0.00563 1.17438 0.81411 0.75593 0.51167 0.86420 0.81219 0.94586 0.05037 0.15281 0.15895 1.17440 0.81414 0.75672 0.51813 0.87623 0.81900 0.92348 0.15718 0.20010 -0.00054 1.17415 0.81427 0.72350 0.71634 0.93901 0.91532 0.89409 0.21480 0.20290 0.17482 1.17444 0.81405 0.75699 0.52410 0.87436 0.81080 0.90089 0.05929 0.17562 0.15649 1.17417 0.81433 0.72600 0.70208 0.89798 0.91384 0.93452 0.16180 0.18745 0.22156 0.51454 0.26558 0.50755 0.25357 0.51981 0.24148 0.51122 0.20417 0.51973 0.25046 0.51930 0.24881 0.51954 0.24790 0.51489 0.27870 0.50776 0.24668 0.50777 0.24861 0.51144 0.23335 0.50785 0.25696 0.51313 0.26459 0.50756 0.25635</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6008 -1.3087 1.0005</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.7535</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-69.7305 -83.4374 -78.6033</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.0233 1.1402 3.1196</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">7.5266 -6.1803 -1.3462 1.0233 1.1402 3.1196</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-26.3550 24.5611 9.5574 4.9959 -28.4745 -4.7597 15.6307 4.0060 10.2715 0.8624</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3667.2195 -477.9149 -589.1204 -116.4571 80.0992 -37.3202 0.8298 24.5846 6.4753 -719.8201 -707.4199 -185.1798 9.4124 6.7273 -19.1207</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="-0.555225"
                                 y3="0.473451"
                                 z3="1.043034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.277911"
                                 y3="1.258123"
                                 z3="-1.035224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.812636"
                                 y3="0.496155"
                                 z3="0.25136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.698702"
                                 y3="1.295685"
                                 z3="0.89161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.746622"
                                 y3="-0.204234"
                                 z3="1.056265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.938769"
                                 y3="0.440954"
                                 z3="-1.161497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.662545"
                                 y3="-0.329444"
                                 z3="0.244908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.470958"
                                 y3="0.540038"
                                 z3="-0.018274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.788465"
                                 y3="-0.951813"
                                 z3="0.463052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.979193"
                                 y3="-0.306893"
                                 z3="-1.755392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.906579"
                                 y3="-1.004275"
                                 z3="-0.945389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.690362"
                                 y3="-1.132638"
                                 z3="1.528684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.634011"
                                 y3="-0.319419"
                                 z3="-0.719895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.930194"
                                 y3="-1.083968"
                                 z3="-0.733016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.937907"
                                 y3="1.572169"
                                 z3="1.930649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.443833"
                                 y3="2.189967"
                                 z3="0.297298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.655322"
                                 y3="-0.164685"
                                 z3="2.14889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.210824"
                                 y3="0.975514"
                                 z3="-1.781925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.506219"
                                 y3="-1.487829"
                                 z3="1.094154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.069178"
                                 y3="-0.34404"
                                 z3="-2.84682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.715341"
                                 y3="-1.581847"
                                 z3="-1.407424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.60486"
                                 y3="-1.742108"
                                 z3="1.610155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.815491"
                                 y3="-1.804363"
                                 z3="1.58914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.633462"
                                 y3="-0.468172"
                                 z3="2.409508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.443173"
                                 y3="0.325539"
                                 z3="-1.590713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.787054"
                                 y3="-0.38609"
                                 z3="-0.811751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.079565"
                                 y3="-1.711285"
                                 z3="0.160504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.980778"
                                 y3="-1.73789"
                                 z3="-1.625991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C12H14O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,11,9,10,5,6,4,7,3,8,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.1/rA:28OO1C3CC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;;s1s2s7;s5;s6;s9s10;s7;s7;s13;s4;s4;s5;s6;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.336053 0.000000 2.496803 3.433274 0.000000 1.507093 2.760634 1.513280 0.000000 3.370700 4.765467 1.418008 2.543785 0.000000 3.328816 3.321255 1.419550 2.546288 2.446909 0.000000 2.392163 2.465019 4.550703 3.789096 5.471111 4.872738 0.000000 1.403344 1.259802 3.294938 2.471096 4.415490 3.597640 1.498380 0.000000 4.608188 5.726850 2.458725 3.844678 1.412875 2.828486 6.484633 5.488062 0.000000 4.575176 4.592477 2.456176 3.843894 2.823127 1.412257 5.985893 4.851671 2.447924 0.000000 5.103449 5.657335 2.840440 4.353717 2.447894 2.451054 6.710111 5.671185 1.414358 1.415094 0.000000 2.715546 3.779468 4.955957 4.217626 5.535874 5.580513 1.514588 2.584157 6.568369 6.603852 7.046782 0.000000 3.635311 2.852943 5.592358 4.896725 6.624235 5.641725 1.369194 2.430995 7.542708 6.693795 7.574983 2.570584 0.000000 4.971947 4.349240 6.995108 6.323498 7.931517 7.049229 2.582223 3.887746 8.801310 8.012958 8.839683 3.183473 1.504924 0.000000 2.055355 3.715491 2.177835 1.101482 2.681716 3.441328 4.406939 3.265919 4.080442 4.613525 4.870592 4.543335 5.613014 6.970279 0.000000 2.121478 2.368195 2.178240 1.103588 3.407502 2.724328 3.999970 2.547209 4.591821 4.108029 4.872172 4.730665 4.894948 6.376548 1.814834 0.000000 3.455104 5.256737 2.178864 2.746233 1.097146 3.440772 5.650841 4.713748 2.178448 3.920272 3.441674 5.467900 6.914448 8.166426 2.452306 3.723368 0.000000 3.369182 2.613662 2.173985 2.740907 3.435958 1.095714 4.562231 3.239144 3.924123 2.184583 3.447673 5.533867 5.126128 6.561537 3.770104 2.527121 4.340269 0.000000 5.428392 6.747641 3.449911 4.720822 2.178356 3.924279 7.311241 6.409086 1.095798 3.441850 2.180167 7.218432 8.421360 9.620163 4.774532 5.537522 2.507787 5.019912 0.000000 5.379178 4.974534 3.447252 4.720563 3.918886 2.175857 6.512422 5.421725 3.441222 1.095761 2.180044 7.275935 7.032579 8.306962 5.571210 4.816545 5.016031 2.515692 4.347944 0.000000 6.165051 6.642517 3.936415 5.449692 3.441430 3.444062 7.663675 6.685987 2.180532 2.181926 1.095976 7.979158 8.472196 9.681893 5.946390 5.947978 4.347344 4.354537 2.512064 2.512744 0.000000 3.811902 4.627537 6.017092 5.316496 6.558442 6.571121 2.178870 3.523280 7.523408 7.532363 7.968494 1.101997 2.730205 2.771300 5.632395 5.794542 6.478300 6.487101 8.131452 8.146288 8.851961 0.000000 2.659875 4.068795 4.499482 4.051914 4.863871 5.167390 2.167913 2.863336 5.779208 6.034675 6.309204 1.104657 3.292979 3.951297 4.370217 4.767397 4.794793 5.315108 6.348955 6.757979 7.188927 1.790575 0.000000 2.659507 4.084580 5.035406 4.064298 5.553938 5.872298 2.169236 2.874374 6.727834 6.991016 7.369862 1.104809 3.288827 3.940766 4.140891 4.582236 5.303892 5.867782 7.331092 7.756578 8.355486 1.790388 1.768470 0.000000 3.911361 2.422115 5.571882 4.925266 6.752830 5.400264 2.099497 2.531444 7.625364 6.455531 7.496913 3.524719 1.100325 2.221168 5.757425 4.706325 7.170537 4.703054 8.584268 6.666098 8.380518 3.814035 4.159002 4.157809 0.000000 5.617034 4.804763 7.724237 6.913380 8.737629 7.777831 3.298832 4.485087 9.676555 8.817245 9.714243 3.952779 2.156032 1.107900 7.522010 6.833008 8.949197 7.194824 10.526052 9.087140 10.587018 3.530776 4.852739 4.508700 2.570403 0.000000 5.101135 4.969881 7.237643 6.554750 8.020149 7.459010 2.785425 4.257048 8.905632 8.401580 9.081499 2.813368 2.191350 1.101915 7.079862 6.763609 8.134748 7.110619 9.633737 8.792916 9.920450 2.068137 3.564245 3.547783 3.145344 1.789403 0.000000 5.621320 4.799617 7.393637 6.913565 8.322217 7.269336 3.295176 4.482471 9.048847 8.088612 8.943518 3.945162 2.155655 1.107960 7.657480 6.968034 8.662259 6.761864 9.872428 8.260450 9.699837 3.516505 4.512263 4.838111 2.573560 1.772126 1.789421 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4692550 0.3073292 0.2955414</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= 163 163 163 163 163 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 6328 NPrTT= 32214 LenC2= 5765 LenP2D= 19185.</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= 168 RedAO= T EigKep= 1.10D-03 NBF= 168</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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= 163 163 163 163 163 MxSgAt= 28 MxSgA2= 28.</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">-615.011527426580</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.035960977726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024433551146</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.186811598377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.150850620651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.699607132229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.487204466148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.257495847168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.557888714939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.300010319446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.042514472278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.301645471887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001635152441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.301710464656</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064992769</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.301723834429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013369773</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.301744528085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020693656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.301744665932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.301744798694</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000132762</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.301744952967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000154272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.301744969132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.301744970142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.301744970225</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.301744970246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-615.301744970</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.129331667707e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.113322625017e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.045637634892e+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=103288920.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105294 IEndB=      105294 NGot=   402653184 MDV=   301777585</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   301777585 LenY=   301748920</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=  14196 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">-2.36372801e-01 -5.14890309e-01 3.93612275e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">8 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008344693 -0.012310214 0.018981998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006048210 0.037345402 -0.057836505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003229100 0.009885728 0.006470706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004607951 0.009960071 0.007176773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000812325 -0.000309358 0.005327694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005984091 0.005473111 -0.009332942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014487464 0.005118130 0.005416572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014861327 -0.026620013 0.035119130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006681664 -0.005488261 0.006450397</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000050606 -0.001344615 -0.009451184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007537476 -0.005658562 -0.004713889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001773236 -0.008019506 0.011161390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011558285 0.002179449 -0.014816884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009206243 -0.007622323 0.003189825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005784807 0.001414075 -0.003547331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000681069 -0.001783905 0.000134435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000605060 0.001272389 0.005439684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000486174 0.000938742 0.000511022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003672439 -0.002471133 0.002687564</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000321514 -0.000254930 -0.004740966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003940460 -0.002792226 -0.002140107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001740516 -0.001397527 0.000380181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001909332 -0.000816076 0.000796020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000823201 0.000786646 0.001821439</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004867144 0.001885348 0.001675548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003678740 0.002527696 -0.001973278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000449506 -0.000440252 0.000265035</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001179825 -0.001457885 -0.004452328</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057836505</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010671472</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">-615.311448112430</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.311469288814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000021176383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.311468987131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000301683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.311469391253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000404122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.311469415403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.311469423461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.311469423541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.311469423554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.311469423558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-615.311469424</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.121746530425e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.080318184017e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.029632468998e+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=103288920.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105294 IEndB=      105294 NGot=   402653184 MDV=   301777585</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   301777585 LenY=   301748920</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=  14196 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="168">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="168">O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="168">-18.797752 -18.748840 -10.018718 -9.952982 -9.921208 -9.916414 -9.915830 -9.908909 -9.908728 -9.908303 -9.906699 -9.903639 -9.900210 -9.889759 -0.994766 -0.917378 -0.778819 -0.743973 -0.703829 -0.675032 -0.668378 -0.630020 -0.607601 -0.549617 -0.546938 -0.516882 -0.472450 -0.458442 -0.449075 -0.419097 -0.414012 -0.403141 -0.394859 -0.377639 -0.376257 -0.374307 -0.365932 -0.363232 -0.344757 -0.343790 -0.333030 -0.325421 -0.311264 -0.310298 -0.301941 -0.290425 -0.250143 -0.227737 -0.227033 -0.221721 -0.218779 -0.074001 -0.047705 -0.038624 0.034554 0.059553 0.089466 0.097126 0.105572 0.108416 0.117988 0.128124 0.130780 0.135335 0.139207 0.145610 0.146529 0.158091 0.159882 0.163071 0.173004 0.184607 0.196645 0.203676 0.221313 0.224670 0.235679 0.239886 0.246430 0.258815 0.262643 0.272688 0.278143 0.286328 0.294300 0.296397 0.311467 0.320894 0.325014 0.339561 0.342630 0.349875 0.356909 0.360760 0.362366 0.368071 0.383562 0.391853 0.397908 0.403919 0.406796 0.421390 0.422547 0.439424 0.445225 0.463414 0.467737 0.487431 0.494726 0.517992 0.528827 0.551821 0.594218 0.597845 0.610409 0.618188 0.624866 0.660398 0.670616 0.694401 0.722756 0.755934 0.781864 0.797515 0.815576 0.857419 0.880365 0.908174 0.909359 0.911444 0.939744 0.957700 0.965014 0.987971 1.008290 1.021845 1.033406 1.040606 1.080762 1.097902 1.110669 1.115751 1.147590 1.172946 1.193266 1.225015 1.251551 1.304637 1.320584 1.337157 1.377337 1.485913 1.698689 1.781361 22.299994 22.333982 22.520635 22.535349 22.554693 22.595915 22.612331 22.637582 22.653631 22.672131 22.729894 22.774446 41.529487 41.567825</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1470.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-10T21:34:27.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.252546 -0.243760 0.482190 -0.501528 -0.418779 -0.363518 0.250637 0.184716 -0.228780 -0.240481 -0.238853 -0.769213 -0.247037 -0.733718 0.219881 0.238880 0.238709 0.284610 0.229805 0.231888 0.232556 0.206412 0.245566 0.243619 0.255201 0.235181 0.222271 0.236091</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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                            dictRef="x:d"
                            size="3">-1.67975293e-01 -5.28231886e-01 3.95394280e-01</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-68.2867 -83.6896 -78.6008</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.4226 0.5916 2.7593</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.5724 -6.8306 -1.7418 1.4226 0.5916 2.7593</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-30.7090 25.8514 8.5651 4.9137 -32.4866 -6.8158 16.5233 4.5414 10.5626 0.1244</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3866.6653 -476.7522 -609.6543 -129.2078 103.9248 -46.3577 10.5690 45.4044 15.5505 -761.4186 -744.8561 -187.6756 13.4984 16.2191 -20.0165</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">-615.3114694</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.28E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.368E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.3733415,-5.0783728,-1.2949687,1.05765,0.4398303,2.0514434</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H14O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.1679753 -0.5282319 0.3953943</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="-0.55522467"
                        y3="0.47345072"
                        z3="1.0430339">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000104421 0.000052495 0.000001040</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000016692 0.000019354 -0.000015200</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000004102 0.000004772 -0.000032097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000105537 -0.000059646 0.000032293</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000012861 -0.000011682 0.000002466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000003864 0.000000614 0.000024823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000044186 0.000030291 -0.000007399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000080417 -0.000056725 0.000005761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000009835 0.000003174 0.000010020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000010292 -0.000006839 0.000009188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000005672 0.000006966 -0.000006098</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002584 -0.000008568 0.000006429</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000018261 0.000001697 -0.000011579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002536 -0.000007614 0.000004277</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000011565 0.000004274 0.000001769</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000012477 0.000003129 -0.000001230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002486 -0.000002469 0.000000860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000429 0.000001638 0.000000851</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000003416 -0.000000794 0.000001631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000396 0.000002787 0.000003799</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001271 0.000002347 0.000002064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005156 -0.000000518 -0.000006013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002153 0.000004729 -0.000002585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000005872 -0.000001862 -0.000003135</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000006984 0.000001172 -0.000000914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000002685 0.000001474 -0.000004584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000004527 0.000006868 -0.000011099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000000597 0.000008936 -0.000005340</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.27791062"
                        y3="1.25812268"
                        z3="-1.0352243"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.81263574"
                        y3="0.49615522"
                        z3="0.25136042"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.69870182"
                        y3="1.29568472"
                        z3="0.89161025"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.74662162"
                        y3="-0.20423383"
                        z3="1.05626544"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.93876895"
                        y3="0.4409543"
                        z3="-1.16149726"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.66254488"
                        y3="-0.32944371"
                        z3="0.24490778"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.47095753"
                        y3="0.54003755"
                        z3="-0.01827414"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.78846517"
                        y3="-0.95181292"
                        z3="0.46305153"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.97919326"
                        y3="-0.30689316"
                        z3="-1.755392"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.90657858"
                        y3="-1.00427544"
                        z3="-0.94538888"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.69036209"
                        y3="-1.13263787"
                        z3="1.52868373"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.63401135"
                        y3="-0.31941928"
                        z3="-0.71989451"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.93019377"
                        y3="-1.08396806"
                        z3="-0.73301592"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.93790745"
                        y3="1.57216854"
                        z3="1.93064863"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.44383286"
                        y3="2.18996736"
                        z3="0.29729755"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.65532212"
                        y3="-0.16468502"
                        z3="2.14889027"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.21082359"
                        y3="0.97551363"
                        z3="-1.78192503"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.50621907"
                        y3="-1.48782873"
                        z3="1.09415432"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.06917841"
                        y3="-0.34403965"
                        z3="-2.84682"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.71534116"
                        y3="-1.58184744"
                        z3="-1.40742388"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.60485974"
                        y3="-1.74210761"
                        z3="1.61015455"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.8154912"
                        y3="-1.80436263"
                        z3="1.58913954"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.63346236"
                        y3="-0.4681722"
                        z3="2.4095076"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.44317329"
                        y3="0.32553938"
                        z3="-1.59071319"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.78705362"
                        y3="-0.3860898"
                        z3="-0.81175052"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.07956469"
                        y3="-1.71128511"
                        z3="0.16050372"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.980778"
                        y3="-1.7378896"
                        z3="-1.62599059"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.12719999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,11,9,10,5,6,4,7,3,8,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.1/rA:28OO1C3CC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;;s1s2s7;s5;s6;s9s10;s7;s7;s13;s4;s4;s5;s6;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;/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-KIMIK2081</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000250096</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Feb-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">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H14O2)]</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="-0.55523"
                        y3="0.47345"
                        z3="1.04303"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.27791"
                        y3="1.25812"
                        z3="-1.03522"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.81264"
                        y3="0.49616"
                        z3="0.25136"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.6987"
                        y3="1.29569"
                        z3="0.89161"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.74662"
                        y3="-0.20423"
                        z3="1.05627"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.93877"
                        y3="0.44095"
                        z3="-1.1615"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.66255"
                        y3="-0.32944"
                        z3="0.24491"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.47096"
                        y3="0.54004"
                        z3="-0.01827"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.78847"
                        y3="-0.95181"
                        z3="0.46305"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.97919"
                        y3="-0.30689"
                        z3="-1.75539"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.90658"
                        y3="-1.00428"
                        z3="-0.94539"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.69036"
                        y3="-1.13264"
                        z3="1.52868"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.63401"
                        y3="-0.31942"
                        z3="-0.7199"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.93019"
                        y3="-1.08397"
                        z3="-0.73302"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.93791"
                        y3="1.57217"
                        z3="1.93065"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.44383"
                        y3="2.18997"
                        z3="0.2973"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.65532"
                        y3="-0.16469"
                        z3="2.14889"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.21082"
                        y3="0.97551"
                        z3="-1.78193"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.50622"
                        y3="-1.48783"
                        z3="1.09415"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.06918"
                        y3="-0.34404"
                        z3="-2.84682"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.71534"
                        y3="-1.58185"
                        z3="-1.40742"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.60486"
                        y3="-1.74211"
                        z3="1.61016"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.81549"
                        y3="-1.80436"
                        z3="1.58914"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.63346"
                        y3="-0.46817"
                        z3="2.40951"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.44317"
                        y3="0.32554"
                        z3="-1.59071"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.78705"
                        y3="-0.38609"
                        z3="-0.81175"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.07956"
                        y3="-1.71129"
                        z3="0.1605"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.98078"
                        y3="-1.73789"
                        z3="-1.62599"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <formula concise="C12H14O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.12719999999996</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/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,11,9,10,5,6,4,7,3,8,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.1/rA:28OO1C3CC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;;s1s2s7;s5;s6;s9s10;s7;s7;s13;s4;s4;s5;s6;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;/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-31356.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=000250096-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000250096</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="28">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000180 0.000040 0.030804 0.012547</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">-1.624561e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">823.1995730580</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">392</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">51</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="-0.555225"
                                 y3="0.473451"
                                 z3="1.043034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.277911"
                                 y3="1.258123"
                                 z3="-1.035224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.812636"
                                 y3="0.496155"
                                 z3="0.25136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.698702"
                                 y3="1.295685"
                                 z3="0.89161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.746622"
                                 y3="-0.204234"
                                 z3="1.056265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.938769"
                                 y3="0.440954"
                                 z3="-1.161497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.662545"
                                 y3="-0.329444"
                                 z3="0.244908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.470958"
                                 y3="0.540038"
                                 z3="-0.018274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.788465"
                                 y3="-0.951813"
                                 z3="0.463052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.979193"
                                 y3="-0.306893"
                                 z3="-1.755392">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.906579"
                                 y3="-1.004275"
                                 z3="-0.945389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.690362"
                                 y3="-1.132638"
                                 z3="1.528684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.634011"
                                 y3="-0.319419"
                                 z3="-0.719895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.930194"
                                 y3="-1.083968"
                                 z3="-0.733016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.937907"
                                 y3="1.572169"
                                 z3="1.930649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.443833"
                                 y3="2.189967"
                                 z3="0.297298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.655322"
                                 y3="-0.164685"
                                 z3="2.14889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.210824"
                                 y3="0.975514"
                                 z3="-1.781925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.506219"
                                 y3="-1.487829"
                                 z3="1.094154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.069178"
                                 y3="-0.34404"
                                 z3="-2.84682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.715341"
                                 y3="-1.581847"
                                 z3="-1.407424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.60486"
                                 y3="-1.742108"
                                 z3="1.610155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.815491"
                                 y3="-1.804363"
                                 z3="1.58914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-2.633462"
                                 y3="-0.468172"
                                 z3="2.409508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.443173"
                                 y3="0.325539"
                                 z3="-1.590713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.787054"
                                 y3="-0.38609"
                                 z3="-0.811751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.079565"
                                 y3="-1.711285"
                                 z3="0.160504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.980778"
                                 y3="-1.73789"
                                 z3="-1.625991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C12H14O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,11,9,10,5,6,4,7,3,8,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.1/rA:28OO1C3CC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;;s1s2s7;s5;s6;s9s10;s7;s7;s13;s4;s4;s5;s6;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 2.336053 0.000000 2.496804 3.433275 0.000000 1.507094 2.760634 1.513280 0.000000 3.370701 4.765467 1.418008 2.543785 0.000000 3.328816 3.321256 1.419550 2.546287 2.446909 0.000000 2.392163 2.465019 4.550703 3.789096 5.471112 4.872738 0.000000 1.403344 1.259802 3.294938 2.471096 4.415490 3.597640 1.498380 0.000000 4.608188 5.726850 2.458724 3.844677 1.412874 2.828486 6.484633 5.488062 0.000000 4.575176 4.592478 2.456175 3.843893 2.823126 1.412257 5.985893 4.851671 2.447925 0.000000 5.103449 5.657336 2.840439 4.353718 2.447894 2.451054 6.710111 5.671186 1.414358 1.415094 0.000000 2.715546 3.779468 4.955957 4.217626 5.535875 5.580512 1.514587 2.584158 6.568369 6.603852 7.046783 0.000000 3.635311 2.852942 5.592357 4.896725 6.624235 5.641725 1.369194 2.430995 7.542707 6.693794 7.574983 2.570585 0.000000 4.971947 4.349240 6.995108 6.323498 7.931517 7.049229 2.582223 3.887746 8.801310 8.012958 8.839684 3.183473 1.504924 0.000000 2.055355 3.715491 2.177836 1.101483 2.681717 3.441328 4.406939 3.265919 4.080442 4.613526 4.870593 4.543335 5.613014 6.970279 0.000000 2.121477 2.368196 2.178240 1.103587 3.407502 2.724328 3.999970 2.547209 4.591821 4.108028 4.872172 4.730665 4.894948 6.376548 1.814833 0.000000 3.455104 5.256737 2.178864 2.746233 1.097146 3.440772 5.650841 4.713748 2.178447 3.920272 3.441674 5.467900 6.914447 8.166426 2.452306 3.723367 0.000000 3.369182 2.613663 2.173985 2.740906 3.435957 1.095714 4.562231 3.239145 3.924123 2.184582 3.447673 5.533867 5.126128 6.561538 3.770104 2.527121 4.340269 0.000000 5.428393 6.747641 3.449911 4.720822 2.178356 3.924279 7.311241 6.409086 1.095798 3.441850 2.180167 7.218432 8.421360 9.620163 4.774533 5.537521 2.507787 5.019912 0.000000 5.379178 4.974534 3.447252 4.720563 3.918885 2.175857 6.512422 5.421725 3.441223 1.095761 2.180044 7.275935 7.032578 8.306962 5.571210 4.816545 5.016031 2.515691 4.347944 0.000000 6.165052 6.642517 3.936414 5.449691 3.441429 3.444061 7.663675 6.685988 2.180533 2.181926 1.095975 7.979158 8.472196 9.681893 5.946390 5.947978 4.347344 4.354536 2.512064 2.512743 0.000000 3.811903 4.627538 6.017093 5.316497 6.558443 6.571121 2.178870 3.523281 7.523408 7.532364 7.968495 1.101997 2.730206 2.771301 5.632396 5.794542 6.478301 6.487102 8.131452 8.146288 8.851961 0.000000 2.659876 4.068796 4.499483 4.051915 4.863871 5.167390 2.167913 2.863337 5.779207 6.034675 6.309205 1.104658 3.292980 3.951298 4.370217 4.767397 4.794792 5.315108 6.348954 6.757979 7.188927 1.790575 0.000000 2.659506 4.084580 5.035406 4.064299 5.553939 5.872298 2.169236 2.874374 6.727834 6.991016 7.369863 1.104809 3.288828 3.940766 4.140890 4.582235 5.303891 5.867783 7.331091 7.756578 8.355486 1.790389 1.768470 0.000000 3.911361 2.422115 5.571882 4.925265 6.752830 5.400264 2.099497 2.531444 7.625363 6.455531 7.496913 3.524719 1.100324 2.221168 5.757425 4.706325 7.170536 4.703054 8.584267 6.666098 8.380517 3.814035 4.159002 4.157809 0.000000 5.617034 4.804763 7.724238 6.913381 8.737630 7.777832 3.298832 4.485087 9.676556 8.817245 9.714244 3.952780 2.156033 1.107900 7.522010 6.833009 8.949197 7.194824 10.526052 9.087140 10.587019 3.530777 4.852740 4.508702 2.570404 0.000000 5.101135 4.969882 7.237643 6.554750 8.020149 7.459010 2.785425 4.257048 8.905632 8.401580 9.081500 2.813368 2.191351 1.101915 7.079862 6.763609 8.134748 7.110620 9.633737 8.792916 9.920450 2.068138 3.564245 3.547784 3.145344 1.789403 0.000000 5.621320 4.799617 7.393638 6.913565 8.322218 7.269336 3.295176 4.482471 9.048847 8.088611 8.943519 3.945163 2.155656 1.107961 7.657481 6.968035 8.662259 6.761865 9.872428 8.260450 9.699837 3.516505 4.512264 4.838112 2.573560 1.772126 1.789422 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H14O2</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="0.476761"
                                 y3="1.030714"
                                 z3="0.633062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.116923"
                                 y3="-1.115577"
                                 z3="1.296969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.912637"
                                 y3="0.3121"
                                 z3="0.541399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.80361"
                                 y3="0.864268"
                                 z3="1.410415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.802994"
                                 y3="1.189317"
                                 z3="-0.128302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.077838"
                                 y3="-1.089593"
                                 z3="0.38946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.581923"
                                 y3="0.222704"
                                 z3="-0.165597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.359293"
                                 y3="-0.060208"
                                 z3="0.65311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.840092"
                                 y3="0.678458"
                                 z3="-0.940499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.11353"
                                 y3="-1.601159"
                                 z3="-0.423013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.99723"
                                 y3="-0.719256"
                                 z3="-1.089205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.669278"
                                 y3="1.554828"
                                 z3="-0.880992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.524513"
                                 y3="-0.76997"
                                 z3="-0.194119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.840743"
                                 y3="-0.772707"
                                 z3="-0.923728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.02044"
                                 y3="1.889824"
                                 z3="1.748769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.591195"
                                 y3="0.205194"
                                 z3="2.269721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.681388"
                                 y3="2.273706"
                                 z3="-0.014096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.383379"
                                 y3="-1.765658"
                                 z3="0.900588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.524019"
                                 y3="1.364952"
                                 z3="-1.452107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.233855"
                                 y3="-2.684551"
                                 z3="-0.534709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.80243"
                                 y3="-1.117538"
                                 z3="-1.717047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.602503"
                                 y3="1.647972"
                                 z3="-1.459623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.815727"
                                 y3="1.685855"
                                 z3="-1.569868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.619147"
                                 y3="2.391616"
                                 z3="-0.161357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.290615"
                                 y3="-1.674872"
                                 z3="0.386535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.675037"
                                 y3="-0.923126"
                                 z3="-0.210447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.033366"
                                 y3="0.154952"
                                 z3="-1.486366">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.883917"
                                 y3="-1.622112"
                                 z3="-1.633816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a4 a15" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a25" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C12H14O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">176.12719999999996</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,11,9,10,5,6,4,7,3,8,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.1/rA:28OO1C3CC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;;s1s2s7;s5;s6;s9s10;s7;s7;s13;s4;s4;s5;s6;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4692548 0.3073292 0.2955414</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= 6328 NPrTT= 32214 LenC2= 5765 LenP2D= 19185.</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= 168 RedAO= T EigKep= 1.10D-03 NBF= 168</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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= 163 163 163 163 163 MxSgAt= 28 MxSgA2= 28.</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">-615.031834650669</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.008654420910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.023180229760</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.163857318053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155202897143</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-614.806739771194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.357117546858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.285758819714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.479019048519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.308657024289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022898204575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.311315908988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002658884699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.311448224046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000132315058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.311455620514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007396468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.311483579584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000027959070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.311483553996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000025588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.311483830692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000276696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.311483882053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000051361</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.311483919095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.311483919684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000589</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.311483919774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-615.311483919783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-615.311483920</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.121745504149e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.080317912703e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.029632305310e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=103289200.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105574 IEndB=      105574 NGot=   402653184 MDV=   301777305</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   301777305 LenY=   301748640</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=  14196 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 402652732 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=103191937.</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= 14196 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 6.86D-15 1.15D-09 XBig12= 2.76D+02 9.27D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 6.86D-15 1.15D-09 XBig12= 1.06D+02 2.50D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 6.86D-15 1.15D-09 XBig12= 2.52D-01 5.67D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 6.86D-15 1.15D-09 XBig12= 8.88D-05 9.95D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 6.86D-15 1.15D-09 XBig12= 6.70D-09 7.58D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 6.86D-15 1.15D-09 XBig12= 6.77D-13 1.11D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 6.86D-15 1.15D-09 XBig12= 2.58D-16 1.29D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 394 with 87 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 136.02 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">177.663 -13.506 134.331 10.946 -1.000 96.052</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">272.011 -36.328 285.740 33.308 -9.737 168.071</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">PT1123.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-10T21:39:16.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-18.79776 -18.74885 -10.01873 -9.95298 -9.92121 -9.91641 -9.91583 -9.90891 -9.90873 -9.90830 -9.90670 -9.90364 -9.90021 -9.88976 -0.99477 -0.91738 -0.77882 -0.74397 -0.70383 -0.67503 -0.66838 -0.63002 -0.60760 -0.54962 -0.54694 -0.51688 -0.47245 -0.45844 -0.44908 -0.41910 -0.41401 -0.40314 -0.39486 -0.37764 -0.37626 -0.37431 -0.36593 -0.36323 -0.34476 -0.34379 -0.33303 -0.32543 -0.31127 -0.31030 -0.30194 -0.29043 -0.25014 -0.22774 -0.22703 -0.22172 -0.21878</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.07401 -0.04770 -0.03862 0.03455 0.05955 0.08947 0.09712 0.10557 0.10841 0.11799 0.12812 0.13078 0.13534 0.13921 0.14557 0.14652 0.15809 0.15987 0.16307 0.17300 0.18461 0.19663 0.20367 0.22130 0.22467 0.23567 0.23986 0.24643 0.25880 0.26262 0.27268 0.27813 0.28630 0.29430 0.29637 0.31145 0.32090 0.32502 0.33957 0.34263 0.34988 0.35691 0.36077 0.36237 0.36808 0.38356 0.39185 0.39789 0.40384 0.40677 0.42136 0.42254 0.43942 0.44519 0.46342 0.46773 0.48742 0.49473 0.51798 0.52883 0.55178 0.59421 0.59784 0.61042 0.61821 0.62487 0.66046 0.67060 0.69435 0.72276 0.75593 0.78187 0.79751 0.81557 0.85741 0.88037 0.90818 0.90936 0.91144 0.93973 0.95769 0.96501 0.98795 1.00828 1.02185 1.03339 1.04060 1.08075 1.09788 1.11067 1.11575 1.14758 1.17294 1.19327 1.22501 1.25155 1.30464 1.32058 1.33716 1.37732 1.48592 1.69868 1.78136 22.29999 22.33398 22.52064 22.53534 22.55469 22.59592 22.61233 22.63758 22.65363 22.67213 22.72989 22.77445 41.52948 41.56782</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">O 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.266660 -0.277738 0.468339 -0.480776 -0.389087 -0.366718 0.232120 0.196688 -0.226833 -0.228973 -0.233408 -0.764171 -0.219637 -0.733812 0.219320 0.241317 0.232594 0.271282 0.226503 0.227773 0.228967 0.207189 0.245704 0.241262 0.252590 0.235352 0.224902 0.235911</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.266660 -0.277738 0.468339 -0.020139 -0.156493 -0.095436 0.232120 0.196688 -0.000330 -0.001200 -0.004440 -0.070016 0.032953 -0.037647</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.94330763e-01 4.23709575e-01 -4.96225632e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.77662598e+02 -1.35063467e+01 1.34331133e+02 1.09464788e+01 -1.00032232e+00 9.60522310e+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">-6.1547 -2.6642 -0.0009 -0.0007 0.0001 7.8651 29.1507 38.7952 41.6931</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="78">29.0196 38.7875 41.6378 74.3254 112.9419 139.1136 153.8124 155.6385 214.4849 251.6552 272.7718 329.5044 371.3079 402.9247 406.0083 424.8327 463.0470 504.1911 593.3644 617.4940 638.3602 696.0251 705.3075 752.9605 761.3113 817.2043 857.8687 862.3540 893.8424 929.6303 939.4161 976.3618 983.3358 990.2370 1001.2411 1019.6276 1027.1663 1046.4513 1049.6803 1050.2606 1090.7227 1148.3386 1173.1317 1189.0081 1220.5078 1230.2634 1235.9862 1330.0734 1344.2885 1362.0575 1385.5586 1393.7790 1405.9262 1442.2661 1458.9944 1459.6614 1463.0180 1464.3918 1474.1217 1484.8008 1592.8930 1597.1970 1614.6616 1671.3976 2969.9852 2993.1705 3034.9170 3037.6521 3071.4737 3090.0931 3101.9754 3108.5024 3112.7727 3119.0173 3127.5509 3140.2345 3151.6046 3164.6347</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">3.6995 4.5779 3.3128 6.6609 1.0472 1.0634 4.5463 3.8398 3.2392 5.0920 3.8677 2.9143 2.6174 3.0846 3.0555 3.0006 4.1517 4.7171 4.4343 6.3231 3.2000 4.1555 1.8924 3.1024 2.6252 3.5545 1.5935 2.5771 1.2532 1.8398 1.7856 1.8043 1.4167 5.2631 1.3434 1.7658 2.2055 1.4223 1.7896 2.0315 1.5199 2.9848 1.0540 1.1171 2.9177 2.1867 1.3739 1.2575 1.2644 1.4314 8.0450 1.3115 1.2615 2.1799 1.0637 1.1127 1.0602 1.0461 1.0909 2.2981 7.3102 7.7559 6.0629 6.3384 1.0385 1.0369 1.0582 1.0957 1.0972 1.0947 1.0980 1.1073 1.0923 1.0864 1.0875 1.0922 1.0963 1.1015</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0018 0.0041 0.0034 0.0217 0.0079 0.0121 0.0634 0.0548 0.0878 0.1900 0.1696 0.1864 0.2126 0.2951 0.2968 0.3191 0.5245 0.7065 0.9198 1.4205 0.7683 1.1861 0.5546 1.0363 0.8965 1.3986 0.6909 1.1292 0.5899 0.9368 0.9284 1.0134 0.8071 3.0407 0.7935 1.0816 1.3710 0.9176 1.1618 1.3203 1.0653 2.3191 0.8546 0.9305 2.5608 1.9500 1.2367 1.3107 1.3462 1.5646 9.0997 1.5010 1.4692 2.6716 1.3340 1.3967 1.3370 1.3217 1.3966 2.9851 10.9284 11.6574 9.3131 10.4325 5.3974 5.4733 5.7428 5.9567 6.0985 6.1586 6.2247 6.3043 6.2359 6.2270 6.2675 6.3454 6.4154 6.4995</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">0.0322 1.6692 0.5024 2.6595 1.1798 0.2691 1.1164 1.2806 0.1427 4.9652 2.7010 0.6142 11.4968 0.0903 0.2738 0.2362 1.8323 19.1235 16.9570 0.3517 9.0141 22.3063 63.7374 32.9917 26.7477 9.6020 5.4670 13.7950 15.7060 57.5916 19.1490 13.9833 0.7817 0.2974 0.7529 6.7203 9.5106 0.3901 111.3936 234.2721 7.8515 85.1279 0.1290 1.4678 32.3698 149.7260 15.7181 1.8387 12.3904 5.0338 0.7516 15.6676 26.5855 9.2559 6.8589 20.7253 23.1112 24.6266 11.0352 10.7934 69.6075 76.1503 0.4247 51.0190 23.3461 18.5269 36.0327 17.9228 16.0902 9.5998 25.9209 5.3325 24.5366 5.3937 2.5808 22.3900 24.3644 21.2836</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">8 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</array>
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               <property>
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                         dictRef="cc:polarizability"
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                  <atom elementType="C"
                        id="a9"
                        x3="3.788465"
                        y3="-0.951813"
                        z3="0.463052"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.979193"
                        y3="-0.306893"
                        z3="-1.755392"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.906579"
                        y3="-1.004275"
                        z3="-0.945389"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.690362"
                        y3="-1.132638"
                        z3="1.528684"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.634011"
                        y3="-0.319419"
                        z3="-0.719895"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.930194"
                        y3="-1.083968"
                        z3="-0.733016"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.937907"
                        y3="1.572169"
                        z3="1.930649"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.443833"
                        y3="2.189967"
                        z3="0.297298"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.655322"
                        y3="-0.164685"
                        z3="2.14889"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.210824"
                        y3="0.975514"
                        z3="-1.781925"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.506219"
                        y3="-1.487829"
                        z3="1.094154"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.069178"
                        y3="-0.34404"
                        z3="-2.84682"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.715341"
                        y3="-1.581847"
                        z3="-1.407424"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.60486"
                        y3="-1.742108"
                        z3="1.610155"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-1.815491"
                        y3="-1.804363"
                        z3="1.58914"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-2.633462"
                        y3="-0.468172"
                        z3="2.409508"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.443173"
                        y3="0.325539"
                        z3="-1.590713"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.787054"
                        y3="-0.38609"
                        z3="-0.811751"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.079565"
                        y3="-1.711285"
                        z3="0.160504"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.980778"
                        y3="-1.73789"
                        z3="-1.625991"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a4 a15" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a25" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">176.12719999999996</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H14O2/c1-3-10(2)12(13)14-9-11-7-5-4-6-8-11/h3-8H,9H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,13,11,9,10,5,6,4,7,3,8,2,1/E:(5,6)(7,8)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.1/rA:28OO1C3CC3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;s1s3;s3;s3;;s1s2s7;s5;s6;s9s10;s7;s7;s13;s4;s4;s5;s6;s9;s10;s11;s12;s12;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
