<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000136891</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-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.0938"
                        y3="0.0375"
                        z3="-0.8203"/>
                  <atom elementType="C" id="a2" x3="0.6789" y3="1.1631" z3="0.7509"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.6477"
                        y3="-1.3944"
                        z3="0.4450"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.2319"
                        y3="-0.0564"
                        z3="0.0539"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.5717"
                        y3="1.5979"
                        z3="0.0649"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.8009"
                        y3="-1.5435"
                        z3="0.1066"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.5682"
                        y3="0.8134"
                        z3="-0.3700"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.7114"
                        y3="-0.6178"
                        z3="-0.2310"/>
                  <atom elementType="H" id="a9" x3="1.4340" y3="1.9549" z3="0.6874"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.5113"
                        y3="0.9617"
                        z3="1.8131"/>
                  <atom elementType="H"
                        id="a11"
                        x3="0.8075"
                        y3="-1.5511"
                        z3="1.5168"/>
                  <atom elementType="H"
                        id="a12"
                        x3="1.2157"
                        y3="-2.1703"
                        z3="-0.0818"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.6728"
                        y3="2.6697"
                        z3="-0.0958"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.1596"
                        y3="-2.5716"
                        z3="0.1565"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.4137"
                        y3="1.3002"
                        z3="-0.8535"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.7201"
                        y3="-0.9735"
                        z3="-0.4394"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
               </bondArray>
               <formula concise="C 7 H 8 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">100.07430000000001</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/C7H8O/c8-7-5-3-1-2-4-6-7/h1-4H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,7.3,8.1/rA:16O1CCC3C3C3C3C3HHHHHHHH/rB:;;s1s2s3;s2;s3;s5;s6s7;s2;s2;s3;s3;s5;s6;s7;s8;/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-6514.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=000136891.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000136891</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">0.0000000 0.0000000 0.0000000 0.0000000 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="16">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">1 2 2 2 2 3 3 3 3 5 5 6 6 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">4 4 5 9 10 4 6 11 12 7 13 8 14 8 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="16">1.2312 1.5096 1.4912 1.096 1.094 1.5115 1.4951 1.0949 1.0964 1.3407 1.0885 1.3416 1.09 1.445 1.0889 1.0897</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">4 4 4 5 5 9 4 4 4 6 6 11 1 1 2 2 2 7 3 3 8 5 5 8 6 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="27">5 9 10 9 10 10 6 11 12 11 12 12 2 3 3 7 13 13 8 14 14 8 15 15 7 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="27">109.2912 107.7278 110.8356 109.9078 111.8295 107.1454 113.8423 108.8793 107.5713 110.4082 108.8215 107.0639 121.5113 121.4538 117.0053 127.0091 115.6532 117.3375 130.2199 113.7379 116.0391 128.46 117.3595 114.114 129.8167 116.8154 113.3677</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">5 5 9 9 10 10 4 4 9 9 10 10 6 6 11 11 12 12 4 4 11 11 12 12 2 2 13 13 3 3 14 14 5 5 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">4 4 4 4 4 4 5 5 5 5 5 5 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="36">1 3 1 3 1 3 7 13 7 13 7 13 1 2 1 2 1 2 8 14 8 14 8 14 8 15 8 15 7 16 7 16 6 16 6 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="36">94.6722 -83.3756 -24.7106 157.2416 -141.6348 40.3174 43.2417 -136.6112 161.2678 -18.5852 -79.8626 100.2844 -113.7502 64.2988 122.6047 -59.3463 6.909 -175.042 -14.9962 165.6821 107.8157 -71.506 -134.9523 45.726 3.1982 -179.9652 -176.951 -0.1144 -0.0547 179.7941 179.2543 -0.8969 -15.1405 165.0065 167.9375 -11.9155</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">89</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</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">16</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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= 2080 NPrTT= 10632 LenC2= 2052 LenP2D= 7900.</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= 96 RedAO= T EigKep= 1.33D-03 NBF= 96</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96</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 22 out of a maximum of 89</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="42">0.00046 0.00534 0.01346 0.01522 0.01983 0.02045 0.02434 0.02593 0.02981 0.04596 0.04815 0.06293 0.06605 0.09489 0.10162 0.10594 0.12684 0.15541 0.15771 0.15956 0.16218 0.18324 0.19139 0.19641 0.21772 0.25301 0.28823 0.30083 0.31245 0.32059 0.34125 0.34376 0.34397 0.34831 0.34881 0.34946 0.35203 0.35625 0.40558 0.54418 0.57506 0.82144</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.10701493D-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">0.00070614 0.00000034</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00002343 0.00002343</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="79">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="79">2.36567 2.91604 2.85779 2.08301 2.10582 2.91507 2.85812 2.08263 2.10550 2.59468 2.07391 2.59463 2.07379 2.76967 2.07676 2.07677 2.04144 1.88642 1.80114 1.95612 1.89203 1.87411 2.03584 1.88775 1.80288 1.95652 1.89073 1.87843 2.13308 2.13487 2.01523 2.16832 2.03415 2.07773 2.16560 2.03543 2.07942 2.15608 2.07166 2.05504 2.15487 2.07224 2.05560 2.52261 -0.62048 0.29605 -2.84704 -1.68550 1.45459 1.12714 -2.09852 -2.96382 0.09371 -0.89845 2.15908 2.48303 -0.65707 0.25922 -2.88087 -1.72854 1.41455 1.14109 -2.08089 -2.95244 0.10876 -0.88233 2.17887 -0.12338 2.98698 3.10423 -0.06859 -0.11894 2.98910 3.10494 -0.07020 -0.62258 2.55226 2.54997 -0.55837</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="79">-0.00004 0.00001 0.00009 0.00000 -0.00001 -0.00005 0.00003 0.00003 0.00000 -0.00006 -0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00004 0.00000 -0.00004 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00005 0.00004 0.00001 -0.00002 0.00001 0.00001 0.00004 -0.00001 -0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="79">0.00000 0.00007 0.00023 0.00004 -0.00009 -0.00011 0.00013 0.00012 -0.00015 -0.00015 -0.00001 -0.00005 -0.00005 0.00008 0.00002 0.00001 0.00001 -0.00014 0.00050 0.00000 -0.00054 0.00023 0.00015 -0.00036 0.00051 -0.00009 0.00006 -0.00027 -0.00025 -0.00009 0.00035 -0.00033 0.00029 0.00003 -0.00004 0.00001 0.00001 0.00038 -0.00023 -0.00014 0.00029 -0.00012 -0.00017 -0.00051 -0.00046 -0.00039 -0.00035 -0.00083 -0.00078 -0.00052 -0.00048 -0.00071 -0.00067 -0.00077 -0.00073 0.00102 0.00097 0.00134 0.00129 0.00155 0.00150 -0.00119 -0.00136 -0.00165 -0.00181 -0.00199 -0.00215 0.00029 0.00014 0.00024 0.00009 0.00024 0.00031 0.00042 0.00048 -0.00001 -0.00007 0.00015 0.00008</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="79">-0.00002 -0.00008 0.00013 -0.00004 0.00000 -0.00011 0.00001 0.00001 0.00010 0.00001 -0.00004 -0.00003 0.00002 -0.00004 0.00004 0.00000 -0.00011 -0.00001 0.00017 -0.00006 0.00007 -0.00003 0.00003 0.00000 0.00007 -0.00005 0.00000 -0.00006 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00005 0.00001 0.00004 0.00002 0.00016 -0.00018 -0.00003 0.00014 -0.00011 -0.00010 0.00009 0.00009 0.00027 0.00005 0.00023 0.00010 0.00016 -0.00007 -0.00001 -0.00010 -0.00004 0.00004 -0.00014 0.00008 -0.00011 0.00011 -0.00007 -0.00001 0.00009 -0.00002 0.00008 -0.00013 -0.00002 -0.00014 0.00011 -0.00020 0.00006 0.00020 0.00010 0.00009 -0.00001 -0.00007 0.00003 -0.00032 -0.00023</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="79">-0.00002 0.00001 0.00035 0.00000 -0.00008 -0.00020 0.00014 0.00014 -0.00005 -0.00016 -0.00004 -0.00009 -0.00004 0.00003 0.00006 0.00001 -0.00004 -0.00018 0.00067 -0.00008 -0.00049 0.00021 0.00027 -0.00040 0.00058 -0.00016 0.00005 -0.00032 -0.00034 -0.00015 0.00049 -0.00034 0.00029 0.00006 -0.00005 0.00001 0.00004 0.00041 -0.00008 -0.00033 0.00027 0.00001 -0.00028 -0.00061 -0.00038 -0.00031 -0.00007 -0.00077 -0.00054 -0.00039 -0.00030 -0.00075 -0.00067 -0.00086 -0.00078 0.00106 0.00083 0.00142 0.00118 0.00167 0.00144 -0.00117 -0.00125 -0.00164 -0.00172 -0.00211 -0.00218 0.00016 0.00025 0.00006 0.00015 0.00045 0.00040 0.00053 0.00048 -0.00008 -0.00005 -0.00018 -0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="79">2.36565 2.91605 2.85815 2.08301 2.10574 2.91487 2.85826 2.08277 2.10546 2.59452 2.07386 2.59455 2.07375 2.76970 2.07682 2.07678 2.04140 1.88624 1.80181 1.95604 1.89154 1.87431 2.03610 1.88736 1.80346 1.95636 1.89077 1.87811 2.13274 2.13472 2.01572 2.16798 2.03444 2.07779 2.16554 2.03544 2.07946 2.15648 2.07158 2.05472 2.15515 2.07225 2.05532 2.52200 -0.62086 0.29575 -2.84711 -1.68627 1.45406 1.12675 -2.09882 -2.96458 0.09304 -0.89931 2.15830 2.48409 -0.65624 0.26064 -2.87969 -1.72687 1.41599 1.13992 -2.08214 -2.95409 0.10704 -0.88444 2.17669 -0.12323 2.98722 3.10429 -0.06844 -0.11850 2.98950 3.10546 -0.06972 -0.62267 2.55222 2.54979 -0.55851</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">0.000085 0.000022 0.003207 0.000706</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.229335e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="16">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="16">1 2 2 2 2 3 3 3 3 5 5 6 6 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="16">4 4 5 9 10 4 6 11 12 7 13 8 14 8 15 16</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="16">1.2519 1.5431 1.5123 1.1023 1.1144 1.5426 1.5125 1.1021 1.1142 1.373 1.0975 1.373 1.0974 1.4656 1.099 1.099</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="16">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">4 4 4 5 5 9 4 4 4 6 6 11 1 1 2 2 2 7 3 3 8 5 5 8 6 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="27">5 9 10 9 10 10 6 11 12 11 12 12 2 3 3 7 13 13 8 14 14 8 15 15 7 16 16</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="27">116.9658 108.084 103.1979 112.0777 108.4052 107.3785 116.6449 108.1603 103.2976 112.1004 108.3307 107.6264 122.2164 122.3192 115.4644 124.2357 116.5481 119.0449 124.0795 116.6215 119.142 123.5341 118.6975 117.7453 123.4651 118.7308 117.7774</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">5 5 9 9 10 10 4 4 9 9 10 10 6 6 11 11 12 12 4 4 11 11 12 12 2 2 13 13 3 3 14 14 5 5 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="35">4 4 4 4 4 4 5 5 5 5 5 5 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="35">1 3 1 3 1 3 7 13 7 13 7 13 1 2 1 2 1 2 8 14 8 14 8 14 8 15 8 15 7 16 7 16 6 16 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="35">144.535 -35.5509 16.9626 -163.1233 -96.5721 83.342 64.5805 -120.2361 -169.8144 5.369 -51.4772 123.7062 142.267 -37.6471 14.8524 -165.0617 -99.038 81.048 65.3797 -119.2263 -169.1626 6.2314 -50.5538 124.8402 -7.0694 171.1411 177.8594 -3.9301 -6.8148 171.2629 177.8999 -4.0224 -35.6713 146.2338 146.1023</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.0938"
                                 y3="0.0375"
                                 z3="-0.8203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a2" x3="0.6789" y3="1.1631" z3="0.7509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.6477"
                                 y3="-1.3944"
                                 z3="0.4450">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.2319"
                                 y3="-0.0564"
                                 z3="0.0539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.5717"
                                 y3="1.5979"
                                 z3="0.0649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.8009"
                                 y3="-1.5435"
                                 z3="0.1066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.5682"
                                 y3="0.8134"
                                 z3="-0.3700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.7114"
                                 y3="-0.6178"
                                 z3="-0.2310">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H" id="a9" x3="1.4340" y3="1.9549" z3="0.6874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.5113"
                                 y3="0.9617"
                                 z3="1.8131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.8075"
                                 y3="-1.5511"
                                 z3="1.5168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="1.2157"
                                 y3="-2.1703"
                                 z3="-0.0818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.6728"
                                 y3="2.6697"
                                 z3="-0.0958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.1596"
                                 y3="-2.5716"
                                 z3="0.1565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.4137"
                                 y3="1.3002"
                                 z3="-0.8535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.7201"
                                 y3="-0.9735"
                                 z3="-0.4394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 8 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">100.07430000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8O/c8-7-5-3-1-2-4-6-7/h1-4H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,7.3,8.1/rA:16O1CCC3C3C3C3C3HHHHHHHH/rB:;;s1s2s3;s2;s3;s5;s6s7;s2;s2;s3;s3;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 2.395326 0.000000 2.396357 2.575918 0.000000 1.231225 1.509569 1.511454 0.000000 3.212992 1.491190 3.253501 2.447407 0.000000 3.426075 3.151288 1.495054 2.519230 3.150026 0.000000 3.770283 2.535383 3.232463 2.962567 1.340743 2.524059 0.000000 3.905924 3.138354 2.573992 3.009876 2.509143 1.341605 1.445047 0.000000 2.526840 1.095972 3.448889 2.118371 2.130208 4.191767 3.381467 4.166027 0.000000 3.208309 1.094039 2.727913 2.156520 2.152636 3.303035 3.018648 3.407867 1.762107 0.000000 3.104876 2.823123 1.094918 2.134085 3.731810 2.139082 3.846404 3.204795 3.656835 2.547487 0.000000 2.488136 3.477513 1.096432 2.118313 4.173206 2.120153 4.090920 3.316690 4.201976 3.727767 1.762259 0.000000 3.886831 2.194046 4.307330 3.328951 1.088486 4.220004 2.079129 3.450308 2.358590 2.821924 4.754673 5.195405 0.000000 4.283241 4.204923 2.176089 3.472179 4.211739 1.090021 3.449983 2.066875 5.243836 4.245049 2.600254 2.420719 5.269901 0.000000 4.681140 3.486699 4.280087 3.994263 2.079675 3.407278 1.088860 2.135288 4.196165 3.972526 4.911656 5.080594 2.341020 4.193293 0.000000 4.933644 4.187490 3.507335 4.086896 3.388516 2.075173 2.127135 1.089692 5.205934 4.388702 4.074838 4.129253 4.193138 2.311748 2.331324 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.9848423 2.2559740 1.5114198</array>
                  </module>
               </module>
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0.00001 -0.00018 -0.00028 -0.00007 0.00000 -0.00015 -0.00021 -0.00022 0.00062 0.04142 0.02785 0.06492 -0.06360 -0.06031 -0.07012 -0.11565 0.08420 -0.02443 0.06329 -0.07984 -0.08503 -0.03175 0.13370 0.00229 -0.12360 0.09656 -0.06006 -0.01135 0.00381 0.01643 0.00286 0.02316 -0.07010 -0.03367 0.01091 -0.02811 0.02267 0.01797 -0.07143 -0.01032 -0.01416 0.05483 0.01669 0.02699 -0.00378 0.03367 0.14354 -0.03261 0.01196 0.05881 -0.03987 0.05256 -0.03434 0.08936 -0.08722 -0.05116 -0.03686 -0.04210 -0.01370 -0.02969 0.01455 0.03029 0.06469 -0.05618 -0.00803 0.05185 -0.02336 -0.03967 0.19631 -0.01874 0.10646 -0.15400 -0.09176 -0.14761 -0.07023 0.09386 -0.08839 0.16226 0.12719 0.50286 0.16691 0.58528 -0.03576 0.66915 0.70200 0.39083 -0.80501 -0.01429 0.02199 -0.00276 -0.00582 -0.00323 -0.00667 -0.00207 0.00658 -0.00084 0.00001 0.00046 0.00251 0.00050 -0.00030 0.00060 0.00238 0.00189 -0.00747 -0.00257 -0.00605 0.00264 0.00403 -0.00556 -0.03120 -0.02096 0.07041 -0.01094 0.03219 -0.07555 -0.08189 -0.04024 0.10529 0.00127 -0.12548 0.09332 -0.04940 0.00830 0.02196 0.01471 0.01697 0.08362 -0.79894 -0.53060 0.38768 -0.43596 0.14119 0.49184 -0.19768 -0.31745 -0.35844 0.24518 0.00550 -0.29796 0.08575 0.53304 1.66957 -0.04458 -0.01082 0.33311 -0.42248 0.35211 0.35429 1.99353 -0.46663 -0.10820 -0.65475 -0.13945 0.53324 -0.54369 -0.41444 -0.36053 0.84327 1.38828 0.85874 3.20382 -0.63248 0.18733 1.51227 0.18448 1.82954 -0.47830 -0.20191 0.79398 -0.32195 -1.00408 0.65214 -1.05843 -0.02546 -1.27934 -0.14338 -1.52331 0.32789 -1.41098 -2.43418 -1.06129 2.93720 0.00748 -0.14190 0.06794 0.05175 0.03766 0.04597 0.01934 -0.04308 -0.00403</matrix>
                     <list dictRef="x:label">
                        <scalar dataType="xsd:string" dictRef="x:label">1   O  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">2   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">3   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">4   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">5   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">6   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">7   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">8   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">9   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="96">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</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="96">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="96">1.13250 0.85918 0.97859 0.84364 1.01130 1.35520 1.01849 0.27091 0.42784 0.26974 1.17417 0.81416 0.73062 0.65036 0.90921 0.90516 0.91731 0.15173 0.12617 0.18013 1.17419 0.81413 0.73180 0.64918 0.89566 0.89823 0.93290 0.10949 0.13341 0.19700 1.17464 0.81388 0.79591 0.32828 0.75887 0.93228 0.76683 0.11133 0.06833 0.08371 1.17441 0.81410 0.75593 0.47813 0.86123 0.94346 0.79452 0.00406 0.16295 0.16461 1.17441 0.81412 0.75413 0.48339 0.88377 0.94539 0.76935 -0.02730 0.14544 0.21245 1.17437 0.81410 0.75525 0.49279 0.91021 0.91166 0.81036 0.10473 0.02608 0.20952 1.17438 0.81410 0.75443 0.49401 0.93412 0.91138 0.78595 0.11082 0.01984 0.23108 0.51148 0.24273 0.51187 0.24730 0.51027 0.25294 0.50966 0.23628 0.51982 0.25356 0.51981 0.26413 0.52055 0.26623 0.52047 0.26867</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.0349 -0.3050 2.2826</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0731</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-50.8492 -41.2748 -49.2397</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.2149 6.4298 -0.5174</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-3.7280 5.8464 -2.1184 -0.2149 6.4298 -0.5174</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-19.2379 0.6065 1.2076 1.5036 -1.0985 2.4366 1.6600 0.1526 -0.9837 2.0832</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-552.9977 -405.2213 -127.4364 2.2764 23.1212 1.5406 -2.0222 -6.2277 -0.6044 -155.1043 -122.0741 -101.0239 -1.4883 1.2709 -2.7919</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.608529"
                                 y3="-0.159292"
                                 z3="0.852655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.567786"
                                 y3="1.192108"
                                 z3="0.721903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.627023"
                                 y3="-1.307871"
                                 z3="-0.022558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.395697"
                                 y3="-0.098502"
                                 z3="0.548535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.493253"
                                 y3="1.471195"
                                 z3="-0.318912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.803649"
                                 y3="-1.480546"
                                 z3="0.436651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.601854"
                                 y3="0.686831"
                                 z3="-0.521476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.816352"
                                 y3="-0.599902"
                                 z3="0.146679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.26846"
                                 y3="2.035394"
                                 z3="0.835714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.065276"
                                 y3="1.04188"
                                 z3="1.705112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.230974"
                                 y3="-2.212838"
                                 z3="0.15312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.621864"
                                 y3="-1.113413"
                                 z3="-1.11963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.390999"
                                 y3="2.405639"
                                 z3="-0.88529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.040007"
                                 y3="-2.409784"
                                 z3="0.970447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.388419"
                                 y3="1.049462"
                                 z3="-1.197905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.848678"
                                 y3="-0.88056"
                                 z3="0.398253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 8 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">100.07430000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8O/c8-7-5-3-1-2-4-6-7/h1-4H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,7.3,8.1/rA:16O1CCC3C3C3C3C3HHHHHHHH/rB:;;s1s2s3;s2;s3;s5;s6s7;s2;s2;s3;s3;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 2.451124 0.000000 2.451856 2.609144 0.000000 1.251857 1.543103 1.542589 0.000000 3.694876 1.512280 3.010989 2.604716 0.000000 3.682625 3.017496 1.512452 2.599939 3.062678 0.000000 4.509044 2.551202 3.032433 3.278259 1.373046 2.500532 0.000000 4.502456 3.037483 2.549499 3.275691 2.501362 1.373021 1.465648 0.000000 2.571520 1.102283 3.510768 2.156889 2.180623 4.100575 3.449535 4.115291 0.000000 2.938985 1.114354 2.970140 2.099562 2.143115 2.954091 2.804118 2.943584 1.786218 0.000000 2.569836 3.515252 1.102082 2.157291 4.094860 2.180901 4.109510 3.447869 4.302884 3.789554 0.000000 2.957548 2.951203 1.114185 2.100389 2.926574 2.142168 2.922941 2.795019 3.762504 3.596421 1.788755 0.000000 4.312365 2.230469 3.945990 3.393944 1.097463 4.125560 2.133737 3.482797 2.419244 2.962805 5.003941 3.669405 0.000000 4.288403 3.952265 2.231425 3.384182 4.125941 1.097400 3.482891 2.134708 5.010666 3.698022 2.421604 2.968302 5.201276 0.000000 5.534923 3.527770 4.003917 4.322893 2.131230 3.403559 1.098973 2.203535 4.298888 3.801077 5.056469 3.707554 2.434468 4.299575 0.000000 5.523388 4.009106 3.527063 4.318439 3.404865 2.131573 2.203902 1.098979 5.064088 3.727571 4.298676 3.795109 4.299625 2.436642 2.546477 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.5398537 1.8810278 1.3375913</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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16.</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</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= 2080 NPrTT= 10632 LenC2= 2043 LenP2D= 7836.</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= 96 RedAO= T EigKep= 1.94D-03 NBF= 96</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96</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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16.</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">-346.078801926131</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.086635486882</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007833560751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.200981734350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114346247468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.231145170471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030163436120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.254095976326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022950805855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.254242703842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000146727516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.254268329441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025625600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.254272843151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004513710</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.254317241004</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044397853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.254317363583</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000122579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.254317336985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000026599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.254317371613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.254317372680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.254317372756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.254317372773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.254317372770</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.254317372774</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">-346.254317373</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">3.450392486355e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.502445787123e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.632622875994e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=11818519.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       47382 IEndB=       47382 NGot=   939524096 MDV=   928635219</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   928635219 LenY=   928625562</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=   4656 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">-8.00574949e-01 -1.19990049e-01 8.98036369e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="16">8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029511488 0.003779203 -0.028321186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010918429 0.003367613 0.005074760</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006190530 0.000806707 -0.007853979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014692370 -0.007112680 0.020955209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004066277 0.022647575 0.002640108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002243758 -0.020866169 0.009648477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016052602 -0.001394249 -0.006093719</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015024796 0.004380109 -0.006621341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002895894 0.004286320 -0.000477871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003876837 -0.002184893 0.008325583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000338215 -0.003053748 0.009715066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004109882 -0.004244512 -0.002200927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000790523 0.006051024 -0.002021925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001152440 -0.006571069 0.001572804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004615004 0.004442908 -0.002267708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004974516 -0.004334141 -0.002073350</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.029511488</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009944970</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">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">-346.265954105823</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.266032153287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000078047464</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.266032104254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000049033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.266032871900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000767646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.266120570735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000087698835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.266120531322</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000039413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.266120713167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000181845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.266120783079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000069912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.266120791588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.266120791650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.266120791677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000027</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.266120791684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-346.266120792</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">3.444804463089e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.489326255710e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.570219589988e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=11817613.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       47382 IEndB=       47382 NGot=   939524096 MDV=   928635219</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   928635219 LenY=   928625562</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=   4656 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">
                  <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="96">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="96">O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="96">-18.766849 -10.001154 -9.917880 -9.917859 -9.916037 -9.915801 -9.912357 -9.912163 -0.964727 -0.764855 -0.704978 -0.686325 -0.616035 -0.556329 -0.477226 -0.473211 -0.455240 -0.430453 -0.388769 -0.386138 -0.382527 -0.370654 -0.345633 -0.322950 -0.309247 -0.306616 -0.271520 -0.211335 -0.209392 -0.073947 -0.058835 0.007482 0.091183 0.107216 0.120789 0.121076 0.124661 0.144049 0.153966 0.167916 0.178835 0.185508 0.193429 0.218407 0.245040 0.263216 0.270623 0.280312 0.285477 0.316913 0.321854 0.335405 0.348083 0.366819 0.376804 0.386392 0.391127 0.395480 0.413933 0.442823 0.446064 0.465477 0.499994 0.509578 0.528753 0.548244 0.554660 0.588405 0.630833 0.649578 0.733250 0.766070 0.856166 0.863079 0.888291 0.912987 0.921771 0.959368 0.963457 1.060272 1.094021 1.108091 1.136799 1.227577 1.249622 1.366210 1.374452 1.635470 22.306824 22.469507 22.507864 22.607059 22.616070 22.663705 22.702438 41.520604</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="96">29.116836 15.957167 15.956800 15.957890 15.955509 15.955526 15.956966 15.956160 2.658659 1.464611 1.520975 1.612868 1.482948 1.556184 1.319779 1.429777 1.123022 1.033584 1.180309 1.219643 1.881767 1.407959 1.511006 1.331848 1.690265 1.323350 1.264949 1.212510 2.201359 1.650646 1.808765 1.422797 1.214763 1.210984 1.149029 1.192515 1.274471 1.290504 1.149745 1.145761 1.396475 1.079114 1.528326 1.569964 1.511682 1.129414 1.005433 1.380245 1.198512 1.428377 1.689165 1.767462 1.347575 1.993965 1.896407 1.692630 1.604601 1.899979 1.802735 2.135919 1.629952 1.723729 2.982774 1.653428 3.266346 1.681184 2.040101 2.236727 1.579170 2.873840 2.296780 2.721850 2.867901 2.830607 2.922922 3.083703 2.809103 3.032117 3.109974 2.804966 2.659331 2.543149 2.654187 2.674530 2.660864 2.707856 2.759871 5.121928 57.413317 57.405181 57.394598 57.394541 57.401909 57.389172 57.383434 105.845367</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">3.444804463089D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1085S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-10T13:35:22.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.167400 -0.559025 -0.535995 0.165928 -0.153381 -0.155162 -0.209090 -0.230102 0.245789 0.240825 0.236792 0.254063 0.226627 0.216056 0.213213 0.210861</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="24">-9.91580 -9.91236 -9.91216 -0.96473 -0.76486 -0.70498 -0.68633 -0.61604 -0.55633 -0.47723 -0.47321 -0.45524 -0.43045 -0.38877 -0.38614 -0.38253 -0.37065 -0.34563 -0.32295 -0.30925 -0.30662 -0.27152 -0.21134 -0.20939</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="67">-0.07395 -0.05884 0.00748 0.09118 0.10722 0.12079 0.12108 0.12466 0.14405 0.15397 0.16792 0.17884 0.18551 0.19343 0.21841 0.24504 0.26322 0.27062 0.28031 0.28548 0.31691 0.32185 0.33540 0.34808 0.36682 0.37680 0.38639 0.39113 0.39548 0.41393 0.44282 0.44606 0.46548 0.49999 0.50958 0.52875 0.54824 0.55466 0.58840 0.63083 0.64958 0.73325 0.76607 0.85617 0.86308 0.88829 0.91299 0.92177 0.95937 0.96346 1.06027 1.09402 1.10809 1.13680 1.22758 1.24962 1.36621 1.37445 1.63547 22.30682 22.46951 22.50786 22.60706 22.61607 22.66370 22.70244 41.52060</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="96">O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="96">-18.76685 -10.00115 -9.91788 -9.91786 -9.91604 -9.91580 -9.91236 -9.91216 -0.96473 -0.76486 -0.70498 -0.68633 -0.61604 -0.55633 -0.47723 -0.47321 -0.45524 -0.43045 -0.38877 -0.38614 -0.38253 -0.37065 -0.34563 -0.32295 -0.30925 -0.30662 -0.27152 -0.21134 -0.20939 -0.07395 -0.05884 0.00748 0.09118 0.10722 0.12079 0.12108 0.12466 0.14405 0.15397 0.16792 0.17884 0.18551 0.19343 0.21841 0.24504 0.26322 0.27062 0.28031 0.28548 0.31691 0.32185 0.33540 0.34808 0.36682 0.37680 0.38639 0.39113 0.39548 0.41393 0.44282 0.44606 0.46548 0.49999 0.50958 0.52875 0.54824 0.55466 0.58840 0.63083 0.64958 0.73325 0.76607 0.85617 0.86308 0.88829 0.91299 0.92177 0.95937 0.96346 1.06027 1.09402 1.10809 1.13680 1.22758 1.24962 1.36621 1.37445 1.63547 22.30682 22.46951 22.50786 22.60706 22.61607 22.66370 22.70244 41.52060</array>
                        <matrix cols="96"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="96">0.58055 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11976 0.02202 0.00008 -0.03248 0.00004 -0.02837 -0.00058 0.02820 -0.02918 -0.00011 0.00048 -0.00113 -0.05046 0.00075 -0.02136 -0.00014 0.00025 0.00410 0.00002 -0.00079 0.00006 0.00000 -0.00002 -0.00062 -0.01987 -0.00747 0.00010 -0.00016 0.02139 0.00043 -0.02055 0.01129 -0.00033 -0.00065 0.02158 -0.00021 0.04233 0.00060 -0.00378 0.01134 0.00034 -0.02101 -0.00112 0.01084 0.00002 -0.00051 -0.00086 0.01480 0.00039 -0.00085 -0.00061 -0.01338 -0.00532 0.00092 -0.02018 0.00169 -0.02526 0.00038 -0.00035 0.00914 0.00465 -0.00042 -0.00091 -0.00009 -0.01136 0.00109 -0.00051 -0.00968 0.00040 0.00093 0.00047 -0.00317 0.01020 0.00036 -0.00001 0.00293 0.00038 -0.00330 0.00125 0.15226 -0.00316 -0.00603 0.00006 0.00076 0.00002 0.00041 0.00006 -1.73063 0.45930 -0.00002 0.00000 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.15927 0.02948 0.00011 -0.04353 0.00006 -0.03810 -0.00078 0.03786 -0.03917 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                           <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">9   H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="96">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</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="96">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S</array>
                        <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="96">1.13256 0.85913 0.98077 0.85471 1.06430 1.31675 0.98394 0.21731 0.42791 0.34953 1.17424 0.81418 0.72880 0.67015 0.91032 0.88839 0.89778 0.16223 0.15735 0.16515 1.17424 0.81417 0.72875 0.67162 0.89018 0.89599 0.91041 0.11418 0.17226 0.19865 1.17483 0.81378 0.80981 0.33584 0.85079 0.88719 0.66033 0.04577 0.06993 0.14083 1.17447 0.81419 0.75551 0.49168 0.85749 0.89360 0.81902 0.03171 0.18474 0.14298 1.17447 0.81419 0.75554 0.49171 0.87587 0.90049 0.79355 -0.02713 0.17748 0.21006 1.17443 0.81419 0.75524 0.51873 0.89435 0.87536 0.83035 0.10600 0.07837 0.17758 1.17443 0.81419 0.75526 0.51808 0.93404 0.87852 0.78759 0.10697 0.06511 0.18972 0.50954 0.24027 0.49751 0.25003 0.50967 0.24035 0.49772 0.25051 0.51549 0.25541 0.51546 0.25469 0.51404 0.27011 0.51400 0.27002</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.186905 -0.568587 -0.570472 0.210910 -0.165381 -0.166231 -0.224599 -0.223927 0.250188 0.252465 0.249976 0.251773 0.229105 0.229853 0.215853 0.215979</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">-1.05999363e+00 5.69408072e-02 -2.62890309e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.6942 0.1447 -0.6682</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7796</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-55.5079 -43.0667 -47.6845</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.0911 -2.8325 -1.4734</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.7548 5.6863 1.0685 1.0911 -2.8325 -1.4734</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-44.5514 3.9495 -30.7949 3.0267 2.0988 -22.7216 -2.9491 3.3020 -8.9089 5.3047</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-707.4950 -381.9000 -149.9018 14.1788 -91.9344 7.1256 -0.6231 -65.0454 18.5785 -172.6590 -140.5895 -89.3342 -1.1774 -21.1019 -1.2868</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">-346.2661208</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.909E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.669E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-5.022056,4.2276434,0.7944126,0.8112328,-2.1059248,-1.0954531</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H8O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0599936 0.0569408 -0.2628903</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="2.60852865"
                        y3="-0.15929207"
                        z3="0.8526553">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000040694 0.000023706 -0.000014987</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000088794 -0.000063507 0.000094960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000011049 0.000139452 -0.000000669</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000025032 -0.000087911 0.000004164</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000107634 0.000058475 -0.000099093</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000059723 -0.000038693 0.000021721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000093847 0.000022970 0.000058466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000027096 -0.000032620 -0.000000561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000006290 -0.000000887 -0.000021675</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000034158 0.000033886 -0.000032928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000026553 -0.000019006 0.000012915</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000006928 -0.000039111 -0.000003660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000012734 -0.000013159 -0.000008056</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000000238 0.000006113 -0.000007131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000013694 -0.000011704 -0.000015087</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000002855 0.000021999 0.000011619</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.56778604"
                        y3="1.19210849"
                        z3="0.72190318"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.627023"
                        y3="-1.30787147"
                        z3="-0.02255751"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.39569684"
                        y3="-0.09850197"
                        z3="0.54853494"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.49325323"
                        y3="1.47119532"
                        z3="-0.31891173"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.80364851"
                        y3="-1.48054589"
                        z3="0.43665133"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.60185357"
                        y3="0.68683088"
                        z3="-0.52147616"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.81635221"
                        y3="-0.59990231"
                        z3="0.14667857"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.26846036"
                        y3="2.03539369"
                        z3="0.83571449"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.06527583"
                        y3="1.04187954"
                        z3="1.7051124"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.23097411"
                        y3="-2.2128382"
                        z3="0.15312035"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.62186438"
                        y3="-1.11341285"
                        z3="-1.11962968"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.39099851"
                        y3="2.4056392"
                        z3="-0.88528989"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.04000681"
                        y3="-2.40978403"
                        z3="0.97044711"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.38841867"
                        y3="1.04946186"
                        z3="-1.19790538"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.84867768"
                        y3="-0.88056018"
                        z3="0.39825267"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">100.07430000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H8O/c8-7-5-3-1-2-4-6-7/h1-4H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,7.3,8.1/rA:16O1CCC3C3C3C3C3HHHHHHHH/rB:;;s1s2s3;s2;s3;s5;s6s7;s2;s2;s3;s3;s5;s6;s7;s8;/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-KIMIK2065</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000136891</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-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">42</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H8O)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.60853"
                        y3="-0.15929"
                        z3="0.85266"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.56779"
                        y3="1.19211"
                        z3="0.7219"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.62702"
                        y3="-1.30787"
                        z3="-0.02256"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.3957"
                        y3="-0.0985"
                        z3="0.54854"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.49325"
                        y3="1.4712"
                        z3="-0.31891"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.80365"
                        y3="-1.48055"
                        z3="0.43665"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.60185"
                        y3="0.68683"
                        z3="-0.52148"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.81635"
                        y3="-0.5999"
                        z3="0.14668"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.26846"
                        y3="2.03539"
                        z3="0.83571"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.06528"
                        y3="1.04188"
                        z3="1.70511"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.23097"
                        y3="-2.21284"
                        z3="0.15312"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.62186"
                        y3="-1.11341"
                        z3="-1.11963"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.3910"
                        y3="2.40564"
                        z3="-0.88529"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.04001"
                        y3="-2.40978"
                        z3="0.97045"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.38842"
                        y3="1.04946"
                        z3="-1.1979"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.84868"
                        y3="-0.88056"
                        z3="0.39825"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
               </bondArray>
               <formula concise="C 7 H 8 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">100.07430000000001</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/C7H8O/c8-7-5-3-1-2-4-6-7/h1-4H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,7.3,8.1/rA:16O1CCC3C3C3C3C3HHHHHHHH/rB:;;s1s2s3;s2;s3;s5;s6s7;s2;s2;s3;s3;s5;s6;s7;s8;/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-27593.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=000136891-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">000136891</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="16">0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="16">0.0000000 0.0000000 0.0000000 0.0000000 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">0.000211 0.000062 0.050559 0.011751</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">-2.521241e-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">341.5577323866</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">96</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">96</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">29</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">29</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">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">16</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">16</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.608529"
                                 y3="-0.159292"
                                 z3="0.852655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.567786"
                                 y3="1.192108"
                                 z3="0.721903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.627023"
                                 y3="-1.307871"
                                 z3="-0.022558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.395697"
                                 y3="-0.098502"
                                 z3="0.548535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.493253"
                                 y3="1.471195"
                                 z3="-0.318912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.803649"
                                 y3="-1.480546"
                                 z3="0.436651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.601854"
                                 y3="0.686831"
                                 z3="-0.521476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.816352"
                                 y3="-0.599902"
                                 z3="0.146679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="1.26846"
                                 y3="2.035394"
                                 z3="0.835714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="0.065276"
                                 y3="1.04188"
                                 z3="1.705112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.230974"
                                 y3="-2.212838"
                                 z3="0.15312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="0.621864"
                                 y3="-1.113413"
                                 z3="-1.11963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-0.390999"
                                 y3="2.405639"
                                 z3="-0.88529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-1.040007"
                                 y3="-2.409784"
                                 z3="0.970447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-2.388419"
                                 y3="1.049462"
                                 z3="-1.197905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.848678"
                                 y3="-0.88056"
                                 z3="0.398253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 8 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">100.07430000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8O/c8-7-5-3-1-2-4-6-7/h1-4H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,7.3,8.1/rA:16O1CCC3C3C3C3C3HHHHHHHH/rB:;;s1s2s3;s2;s3;s5;s6s7;s2;s2;s3;s3;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="136">0.000000 2.451124 0.000000 2.451856 2.609143 0.000000 1.251857 1.543103 1.542589 0.000000 3.694876 1.512279 3.010989 2.604716 0.000000 3.682625 3.017496 1.512452 2.599940 3.062678 0.000000 4.509045 2.551202 3.032433 3.278259 1.373046 2.500532 0.000000 4.502456 3.037482 2.549499 3.275691 2.501361 1.373020 1.465647 0.000000 2.571521 1.102283 3.510768 2.156890 2.180622 4.100576 3.449535 4.115291 0.000000 2.938985 1.114354 2.970140 2.099562 2.143114 2.954092 2.804118 2.943584 1.786218 0.000000 2.569836 3.515251 1.102082 2.157291 4.094859 2.180902 4.109510 3.447869 4.302884 3.789554 0.000000 2.957548 2.951202 1.114185 2.100390 2.926574 2.142168 2.922942 2.795019 3.762505 3.596421 1.788755 0.000000 4.312365 2.230470 3.945989 3.393944 1.097463 4.125560 2.133736 3.482796 2.419244 2.962804 5.003941 3.669405 0.000000 4.288403 3.952265 2.231426 3.384182 4.125940 1.097400 3.482891 2.134708 5.010667 3.698022 2.421604 2.968302 5.201276 0.000000 5.534923 3.527770 4.003917 4.322893 2.131230 3.403558 1.098973 2.203535 4.298887 3.801077 5.056469 3.707554 2.434467 4.299575 0.000000 5.523388 4.009106 3.527063 4.318439 3.404865 2.131572 2.203902 1.098979 5.064088 3.727571 4.298676 3.795109 4.299625 2.436642 2.546477 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H8O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.605728"
                                 y3="-0.002268"
                                 z3="-0.010634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.530448"
                                 y3="1.214525"
                                 z3="-0.480351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.53012"
                                 y3="-1.204364"
                                 z3="0.497707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.35394"
                                 y3="0.001865"
                                 z3="0.001814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.755667"
                                 y3="1.507812"
                                 z3="0.259163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.74459"
                                 y3="-1.511159"
                                 z3="-0.256285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.843456"
                                 y3="0.670215"
                                 z3="0.279217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.836599"
                                 y3="-0.679628"
                                 z3="-0.291747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-1.198582"
                                 y3="2.090627"
                                 z3="-0.513076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.278398"
                                 y3="0.948668"
                                 z3="-1.532765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.19957"
                                 y3="-2.078061"
                                 z3="0.553156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.260457"
                                 y3="-0.919231"
                                 z3="1.540486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.831543"
                                 y3="2.491293"
                                 z3="0.740239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.806811"
                                 y3="-2.495777"
                                 z3="-0.736849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="2.781903"
                                 y3="1.034474"
                                 z3="0.720095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.767761"
                                 y3="-1.049452"
                                 z3="-0.743325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 8 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">100.07430000000001</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H8O/c8-7-5-3-1-2-4-6-7/h1-4H,5-6H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,7.3,8.1/rA:16O1CCC3C3C3C3C3HHHHHHHH/rB:;;s1s2s3;s2;s3;s5;s6s7;s2;s2;s3;s3;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">3.5398545 1.8810275 1.3375913</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= 2080 NPrTT= 10632 LenC2= 2043 LenP2D= 7836.</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= 96 RedAO= T EigKep= 1.94D-03 NBF= 96</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 96 1.00D-06 EigRej= -1.00D+00 NBFU= 96</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= 96 96 96 96 96 MxSgAt= 16 MxSgA2= 16.</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">-346.100514623916</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.087624794482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.012889829433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.205775949447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118151154965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.241076015515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035300066068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.265200686702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024124671188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.265748979223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000548292521</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.265789045955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040066732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.265813320691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000024274736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.266191781752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000378461061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.266192299942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000518190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.266192208869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000091073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.266192439350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000230482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.266192472808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.266192473030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.266192473118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000089</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.266192473137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-346.266192473134</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">-346.266192473</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">3.444801055461e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.489325734571e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.570217041649e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=11817773.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       47542 IEndB=       47542 NGot=   402653184 MDV=   391764147</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   391764147 LenY=   391754490</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=   4656 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=    16.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     17 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=1111111111111111</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= 402652924 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=11813233.</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= 4656 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 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 0 Test12= 3.81D-15 1.96D-09 XBig12= 1.95D+02 8.12D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 48 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 1 Test12= 3.81D-15 1.96D-09 XBig12= 6.03D+01 2.07D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 2 Test12= 3.81D-15 1.96D-09 XBig12= 1.35D-01 5.91D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 3 Test12= 3.81D-15 1.96D-09 XBig12= 9.10D-05 1.52D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">29 vectors produced by pass 4 Test12= 3.81D-15 1.96D-09 XBig12= 7.97D-09 1.14D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 3.81D-15 1.96D-09 XBig12= 3.88D-13 9.60D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 3.81D-15 1.96D-09 XBig12= 1.82D-16 2.58D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 225 with 51 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 74.40 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">94.221 0.067 81.076 -0.046 3.368 47.917</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">194.373 0.266 156.805 -0.097 9.350 77.163</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">PT277S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-10T14:59:10.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="29">-18.76685 -10.00116 -9.91790 -9.91787 -9.91604 -9.91581 -9.91237 -9.91217 -0.96473 -0.76487 -0.70498 -0.68633 -0.61604 -0.55633 -0.47723 -0.47322 -0.45525 -0.43046 -0.38878 -0.38614 -0.38253 -0.37066 -0.34563 -0.32295 -0.30925 -0.30662 -0.27153 -0.21134 -0.20939</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="67">-0.07395 -0.05883 0.00748 0.09117 0.10721 0.12078 0.12106 0.12465 0.14404 0.15396 0.16790 0.17884 0.18549 0.19343 0.21840 0.24503 0.26320 0.27060 0.28031 0.28546 0.31686 0.32182 0.33540 0.34808 0.36682 0.37679 0.38637 0.39106 0.39549 0.41389 0.44280 0.44604 0.46547 0.49999 0.50959 0.52874 0.54822 0.55466 0.58836 0.63078 0.64958 0.73325 0.76609 0.85616 0.86308 0.88829 0.91296 0.92176 0.95938 0.96346 1.06026 1.09400 1.10808 1.13678 1.22757 1.24964 1.36619 1.37445 1.63545 22.30681 22.46950 22.50785 22.60705 22.61606 22.66369 22.70243 41.52060</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="16">O C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="16">-0.186908 -0.568460 -0.570743 0.210970 -0.165570 -0.166208 -0.224550 -0.223959 0.250166 0.252459 0.250013 0.251895 0.229166 0.229866 0.215867 0.215993</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="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="8">O C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="8">-0.186908 -0.065834 -0.068834 0.210970 0.063597 0.063658 -0.008682 -0.007965</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">1.09356962e+00 7.09880664e-03 7.68891894e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">9.42212180e+01 6.65239386e-02 8.10758731e+01 -4.57106401e-02 3.36837312e+00 4.79173745e+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">0.0009 0.0010 0.0014 17.7759 19.7449 26.7536 57.0740 199.7894 301.7013</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="42">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="42">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="16">15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">108.05751</scalar>
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                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 -4.0E-5 -2.3E-4 4.0E-5 1.0 0.00105 2.3E-4 -0.00105 1.0</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
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                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             units="nonsi:hartree">0.129014</scalar>
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-346.168678</scalar>
                  </list>
               </property>
               <property>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">39.949</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:s.rot">27.981</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">83.611</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:s.vob">15.215</scalar>
                     </list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.596</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.975</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.586</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.638</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.840</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.135</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.670</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.606</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.236</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.717</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.603</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.230</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.353</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.785</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.872</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.213</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.618</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.200</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.604</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.942</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.064</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.476</scalar>
                        </list>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.140173e-44</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-103.278623</scalar>
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                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.308119e+15</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">14.488719</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">33.361509</scalar>
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                     <list cmlx:templateRef="vibbot">
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-133.462185</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.565374</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">1.301821</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.000777</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.001789</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.200819</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.462402</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.254801</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.586701</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.256934</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.423904</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.503924</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-1.160329</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.511212</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-1.177110</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.586490</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-1.350444</scalar>
                        </list>
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                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.239974e+02</scalar>
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                     </list>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.420983e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.624265</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">1.437423</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.208558</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.480223</scalar>
                        </list>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.130412e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.115318</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.265528</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.124787e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.096170</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.221440</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.095465</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.219817</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.112607e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.051567</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.118737</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.109009e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.037463</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.086262</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.108734e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.036365</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.083734</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.106316e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">0.026597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">0.061243</scalar>
                        </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.441507e+08</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">7.644938</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">17.603120</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">5.463617</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">12.580443</scalar>
                     </list>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000136891</scalar>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.7796 0.0180 0.0195</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7797</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-55.6592 -42.7283 -47.1150</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0181 -0.0832 1.3240</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.1584 5.7726 1.3858 -0.0181 -0.0832 1.3240</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">34.7511 0.0246 -0.0603 -5.7457 0.0836 0.1469 -5.5971 -0.0070 -0.0103 5.1992</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-735.1436 -377.3273 -103.0604 -0.0208 -0.5719 0.0931 15.5692 0.1033 -2.4494 -176.6969 -130.1946 -85.8591 10.6885 -0.0847 -0.0368</array>
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               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="29">(A)|(A)|(A)|(A)|(A)|(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>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-346.2661925</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.855E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">6.174E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.1290137</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.1360747</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H8O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0600274 0.0568842 -0.2628879</array>
                  <array dataType="xsd:double"
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                        <array dataType="xsd:double" id="a1.20" size="3">0.000121517 0.000191301 0.000007762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000008580 -0.000077343 0.000071535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000014570 -0.000211293 0.000058584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000050213 0.000132403 -0.000038427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000019247 -0.000002978 -0.000002978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000065241 -0.000010201 -0.000116993</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000026975 -0.000022455 0.000013091</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000018125 -0.000037925 -0.000000298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000012802 0.000013478 0.000007714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001807 -0.000003921 -0.000025906</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000012754 -0.000012117 -0.000013791</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000006134 0.000034150 0.000013518</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.567786"
                        y3="1.192108"
                        z3="0.721903"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.627023"
                        y3="-1.307871"
                        z3="-0.022558"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.395697"
                        y3="-0.098502"
                        z3="0.548535"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.493253"
                        y3="1.471195"
                        z3="-0.318912"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.803649"
                        y3="-1.480546"
                        z3="0.436651"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.601854"
                        y3="0.686831"
                        z3="-0.521476"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.816352"
                        y3="-0.599902"
                        z3="0.146679"/>
                  <atom elementType="H"
                        id="a9"
                        x3="1.26846"
                        y3="2.035394"
                        z3="0.835714"/>
                  <atom elementType="H"
                        id="a10"
                        x3="0.065276"
                        y3="1.04188"
                        z3="1.705112"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.230974"
                        y3="-2.212838"
                        z3="0.15312"/>
                  <atom elementType="H"
                        id="a12"
                        x3="0.621864"
                        y3="-1.113413"
                        z3="-1.11963"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-0.390999"
                        y3="2.405639"
                        z3="-0.88529"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-1.040007"
                        y3="-2.409784"
                        z3="0.970447"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-2.388419"
                        y3="1.049462"
                        z3="-1.197905"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.848678"
                        y3="-0.88056"
                        z3="0.398253"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">100.07430000000001</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H8O/c8-7-5-3-1-2-4-6-7/h1-4H,5-6H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,8,5,6,2,3,4,1/E:(1,2)(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,7.3,8.1/rA:16O1CCC3C3C3C3C3HHHHHHHH/rB:;;s1s2s3;s2;s3;s5;s6s7;s2;s2;s3;s3;s5;s6;s7;s8;/rC:;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
