<?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-KIMIK2100</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000144687</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.4271"
                        y3="-1.3224"
                        z3="0.2022"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.0423"
                        y3="-1.7600"
                        z3="0.2707"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.2814"
                        y3="0.7832"
                        z3="0.1630"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.4492"
                        y3="0.5264"
                        z3="-0.1412"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.7286"
                        y3="1.4828"
                        z3="-1.0775"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.4756"
                        y3="1.0955"
                        z3="1.4257"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.7608"
                        y3="1.2186"
                        z3="-1.3185"/>
                  <atom elementType="C" id="a8" x3="1.0354" y3="1.1466" z3="1.1897"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.3747"
                        y3="-0.7244"
                        z3="-0.0359"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.1752"
                        y3="-0.9716"
                        z3="-0.1131"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.1755"
                        y3="-1.4746"
                        z3="-0.5649"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.3118"
                        y3="1.1302"
                        z3="0.3188"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.5333"
                        y3="0.6388"
                        z3="-0.2721"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.8776"
                        y3="2.5646"
                        z3="-0.9655"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.2968"
                        y3="1.1873"
                        z3="-1.9682"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.6950"
                        y3="0.3542"
                        z3="2.2047"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.7950"
                        y3="2.0635"
                        z3="1.8319"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.8869"
                        y3="0.6271"
                        z3="-2.2339"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.2554"
                        y3="2.1787"
                        z3="-1.5138"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.3620"
                        y3="2.1943"
                        z3="1.2088"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.5482"
                        y3="0.6512"
                        z3="2.0234"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.2669"
                        y3="-2.5167"
                        z3="-0.2362"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.2085"
                        y3="-1.4643"
                        z3="-1.6587"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
               </bondArray>
               <formula concise="C 9 H 12 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.0951</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/C9H12O2/c10-8-5-9(11)7-2-1-6(8)3-4-7/h6-7H,1-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,7,6,8,11,3,4,9,10,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.1,11.1/rA:23O1O1CCCCCCC3C3CHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s9s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;/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-21260.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=000144687.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000144687</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">9 10 5 6 9 12 7 8 10 13 7 14 15 8 16 17 18 19 20 21 11 11 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.2336 1.2332 1.5277 1.5301 1.5235 1.0984 1.5294 1.5255 1.5231 1.0977 1.5317 1.0977 1.097 1.5302 1.0975 1.0973 1.0971 1.0975 1.0976 1.097 1.5102 1.5105 1.0965 1.0943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">5 5 5 6 6 9 7 7 7 8 8 10 3 3 3 7 7 14 3 3 3 8 8 16 4 4 4 5 5 18 4 4 4 6 6 20 1 1 3 2 2 4 9 9 9 10 10 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">6 9 12 9 12 12 8 10 13 10 13 13 7 14 15 14 15 15 8 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 3 11 11 4 11 11 10 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">112.7098 111.6729 108.0572 109.9961 108.2101 105.884 111.4371 112.2323 107.8413 109.57 109.2862 106.2938 113.6171 108.6225 110.3959 108.5429 109.2334 106.1399 113.5512 110.0359 109.4055 109.2344 108.3649 105.957 113.2424 110.2748 109.2724 109.6348 108.3793 105.745 112.882 108.8166 110.6483 108.846 109.2264 106.1852 120.4461 120.2794 119.2528 120.5328 120.5944 118.8728 116.0959 107.512 108.7529 107.5389 108.832 107.8211</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="78">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">6 6 6 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 6 6 12 12 8 8 8 10 10 10 13 13 13 7 7 7 10 10 10 13 13 13 7 7 8 8 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 1 1 1 3 3 3 2 2 2 4 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 1 11 1 11 1 11 5 18 19 5 18 19 5 18 19 6 20 21 6 20 21 6 20 21 2 11 2 11 2 11 4 18 19 4 18 19 4 18 19 4 20 21 4 20 21 4 20 21 10 22 23 10 22 23 9 22 23 9 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">53.5889 -67.3151 176.6924 -70.8279 168.268 52.2755 173.111 52.207 -63.7855 -39.5432 -162.3272 81.651 85.7893 -36.9947 -153.0165 -158.9767 78.2393 -37.7825 -128.6399 49.6691 105.4373 -76.2536 -11.2614 167.0477 -43.9865 -167.2514 76.9239 79.3288 -43.9361 -159.7608 -163.9295 72.8056 -43.0191 58.1338 -62.8119 -179.114 -66.6852 172.3691 56.067 177.2196 56.2739 -60.0281 145.0109 -34.9098 -90.6322 89.4472 27.3448 -152.5759 -10.5889 113.0279 -132.0028 110.3598 -126.0234 -11.0541 -134.327 -10.7103 104.2591 -15.0879 105.8411 -138.6299 108.1363 -130.9347 -15.4057 -136.8634 -15.9344 99.5946 -146.2391 -25.8136 90.6761 35.449 155.8744 -87.6359 134.6244 14.2134 -102.3321 -45.455 -165.8659 77.5885</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">138</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 4095 NPrTT= 20770 LenC2= 4003 LenP2D= 14741.</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= 134 RedAO= T EigKep= 1.45D-03 NBF= 134</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134</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 7 out of a maximum of 138</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="63">0.00210 0.00481 0.00592 0.00954 0.01714 0.01978 0.02274 0.02797 0.03199 0.03721 0.03860 0.04268 0.04485 0.04718 0.04763 0.04962 0.05181 0.05298 0.05394 0.06125 0.06911 0.07345 0.08063 0.08374 0.08454 0.08567 0.08590 0.08793 0.09116 0.10321 0.10505 0.11313 0.12785 0.13379 0.17495 0.18945 0.19364 0.24952 0.25105 0.25859 0.26907 0.27394 0.27670 0.27979 0.28756 0.29488 0.30199 0.30941 0.32947 0.33877 0.33936 0.33940 0.33953 0.33965 0.33968 0.34002 0.34005 0.34011 0.34044 0.34114 0.39306 0.83715 0.89709</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.41241833D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00202003 0.00000305 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00002986 0.00002975 0.00002975</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="150">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="150">2.37879 2.38021 2.93838 2.96546 2.89349 2.08856 2.93298 2.94962 2.89863 2.08986 2.95229 2.09131 2.08957 2.94417 2.08973 2.08882 2.09052 2.08990 2.09158 2.08634 2.90449 2.89082 2.08093 2.10034 1.92614 1.98573 1.90699 1.91827 1.88609 1.83621 1.90791 1.98843 1.92109 1.90666 1.88453 1.85206 1.98597 1.86132 1.91778 1.91270 1.92841 1.85170 1.97887 1.90357 1.88064 1.93010 1.91326 1.85251 1.97070 1.91880 1.88297 1.93442 1.90619 1.84577 1.96082 1.86697 1.91260 1.92500 1.92891 1.86619 2.11825 2.09595 2.06884 2.11275 2.11145 2.05885 2.00288 1.91028 1.85751 1.92272 1.88040 1.88544 0.99358 -1.11732 -3.11694 -1.17204 3.00024 1.00062 3.06509 0.95419 -1.04543 -0.67120 -2.83005 1.44945 1.53280 -0.62605 -2.62974 -2.75542 1.36892 -0.63477 -2.32993 0.83010 1.78339 -1.33977 -0.24325 2.91678 -0.76618 -2.93631 1.34200 1.37221 -0.79792 -2.80280 -2.83333 1.27973 -0.72515 1.08759 -1.02716 -3.04424 -1.09896 3.06948 1.05239 -3.10578 1.06265 -0.95443 2.65198 -0.50717 -1.49213 1.63191 0.53550 -2.62365 -0.24827 1.91328 -2.34317 1.83364 -2.28799 -0.26126 -2.41521 -0.25366 1.77307 -0.33675 1.74437 -2.47894 1.80751 -2.39454 -0.33467 -2.43902 -0.35789 1.70198 -2.43320 -0.26146 1.77196 0.69019 2.86193 -1.38783 2.20763 0.04247 -2.01038 -0.91642 -3.08159 1.14875</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="150">0.00012 0.00006 -0.00007 -0.00006 0.00050 0.00018 -0.00002 -0.00013 0.00043 0.00019 0.00035 0.00013 0.00019 0.00046 0.00020 0.00016 0.00019 0.00017 0.00015 0.00019 0.00059 0.00050 0.00028 -0.00016 0.00006 -0.00006 0.00007 0.00000 -0.00003 -0.00004 0.00003 -0.00010 0.00007 0.00007 0.00002 -0.00008 0.00003 0.00001 -0.00006 -0.00008 0.00008 0.00003 -0.00002 0.00001 0.00002 0.00003 -0.00003 0.00000 0.00003 -0.00004 -0.00009 0.00006 -0.00001 0.00005 0.00004 0.00007 -0.00001 -0.00011 -0.00001 0.00002 0.00006 -0.00008 0.00002 0.00013 -0.00020 0.00007 -0.00013 0.00013 0.00003 0.00003 -0.00003 -0.00004 -0.00010 -0.00001 -0.00002 -0.00010 -0.00002 -0.00003 -0.00005 0.00003 0.00002 0.00008 0.00005 0.00004 0.00004 0.00002 0.00000 -0.00002 -0.00005 -0.00006 -0.00008 0.00002 -0.00012 -0.00002 -0.00006 0.00004 0.00007 0.00000 0.00001 0.00011 0.00005 0.00006 -0.00001 -0.00008 -0.00007 -0.00009 -0.00003 -0.00009 -0.00003 0.00003 -0.00003 0.00002 0.00008 0.00003 0.00007 -0.00006 0.00010 -0.00003 0.00011 -0.00002 -0.00001 0.00001 0.00009 -0.00004 -0.00002 0.00006 -0.00001 0.00001 0.00009 -0.00003 0.00001 -0.00004 -0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00004 0.00008 -0.00011 -0.00006 -0.00002 0.00003 -0.00007 -0.00003 0.00015 0.00005 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="150">0.00009 0.00004 0.00040 -0.00014 0.00078 0.00022 0.00057 -0.00015 0.00068 0.00020 -0.00010 0.00020 0.00043 0.00018 0.00045 0.00020 0.00047 0.00022 0.00023 0.00046 0.00070 0.00083 0.00064 -0.00016 0.00119 -0.00077 -0.00002 0.00027 -0.00013 -0.00063 0.00113 -0.00038 -0.00025 0.00043 -0.00005 -0.00096 -0.00025 0.00054 0.00035 -0.00057 -0.00009 0.00005 0.00009 0.00078 0.00010 -0.00021 -0.00066 -0.00012 0.00013 0.00062 -0.00040 -0.00003 -0.00059 0.00025 -0.00002 0.00053 0.00075 -0.00069 -0.00037 -0.00018 0.00005 -0.00067 0.00030 0.00020 -0.00090 0.00056 0.00146 0.00000 0.00014 -0.00045 -0.00045 -0.00097 -0.00169 -0.00120 -0.00172 -0.00238 -0.00189 -0.00242 -0.00113 -0.00064 -0.00116 -0.00084 -0.00123 -0.00153 -0.00077 -0.00115 -0.00146 -0.00145 -0.00183 -0.00214 0.00116 0.00263 -0.00004 0.00143 0.00032 0.00179 -0.00061 -0.00113 -0.00152 0.00054 0.00002 -0.00037 -0.00108 -0.00160 -0.00199 -0.00189 -0.00138 -0.00183 -0.00250 -0.00199 -0.00244 -0.00156 -0.00105 -0.00150 -0.00155 -0.00451 -0.00002 -0.00297 -0.00038 -0.00333 0.00218 0.00307 0.00300 0.00231 0.00320 0.00312 0.00198 0.00286 0.00279 0.00234 0.00252 0.00165 0.00327 0.00345 0.00258 0.00260 0.00279 0.00191 -0.00316 -0.00255 -0.00362 -0.00459 -0.00398 -0.00505 0.00327 0.00242 0.00405 0.00620 0.00535 0.00699</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="150">-0.00012 -0.00015 -0.00101 -0.00068 0.00081 0.00029 -0.00104 -0.00092 0.00075 0.00033 0.00115 0.00011 0.00000 0.00134 0.00001 0.00022 -0.00005 0.00023 0.00013 -0.00003 0.00127 0.00100 0.00012 -0.00032 0.00047 -0.00030 0.00078 -0.00101 0.00009 -0.00002 -0.00020 -0.00046 0.00031 -0.00004 0.00105 -0.00058 0.00049 -0.00017 -0.00126 0.00017 0.00044 0.00030 -0.00006 -0.00097 0.00015 0.00024 0.00050 0.00015 0.00015 -0.00087 -0.00098 0.00067 0.00053 0.00050 0.00026 0.00021 -0.00062 -0.00022 0.00005 0.00032 -0.00019 -0.00001 0.00017 -0.00013 -0.00035 0.00046 -0.00104 0.00023 0.00051 -0.00019 0.00023 0.00035 -0.00148 -0.00187 -0.00151 -0.00029 -0.00068 -0.00032 -0.00061 -0.00100 -0.00064 0.00162 0.00207 0.00231 0.00084 0.00130 0.00154 0.00034 0.00080 0.00104 -0.00362 -0.00151 -0.00323 -0.00112 -0.00284 -0.00073 -0.00014 -0.00047 -0.00006 -0.00066 -0.00098 -0.00058 -0.00149 -0.00181 -0.00140 0.00031 0.00028 0.00011 0.00104 0.00102 0.00085 0.00118 0.00116 0.00098 0.00171 0.00063 0.00110 0.00002 0.00200 0.00092 0.00070 0.00019 0.00148 0.00093 0.00041 0.00171 0.00165 0.00113 0.00243 -0.00120 -0.00091 -0.00062 -0.00233 -0.00204 -0.00175 -0.00171 -0.00142 -0.00113 0.00339 0.00255 0.00336 0.00130 0.00047 0.00127 -0.00198 -0.00136 -0.00180 -0.00090 -0.00028 -0.00073</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="150">-0.00003 -0.00011 -0.00062 -0.00082 0.00157 0.00051 -0.00048 -0.00105 0.00145 0.00053 0.00104 0.00031 0.00043 0.00153 0.00047 0.00041 0.00041 0.00045 0.00036 0.00044 0.00196 0.00184 0.00076 -0.00048 0.00166 -0.00106 0.00076 -0.00073 -0.00004 -0.00066 0.00092 -0.00078 0.00006 0.00040 0.00099 -0.00156 0.00029 0.00036 -0.00092 -0.00042 0.00034 0.00036 0.00007 -0.00019 0.00024 0.00002 -0.00017 0.00003 0.00032 -0.00026 -0.00139 0.00063 -0.00008 0.00074 0.00031 0.00073 0.00010 -0.00094 -0.00032 0.00015 -0.00007 -0.00061 0.00062 0.00002 -0.00130 0.00122 0.00054 0.00023 0.00064 -0.00064 -0.00019 -0.00061 -0.00316 -0.00306 -0.00322 -0.00270 -0.00260 -0.00276 -0.00174 -0.00164 -0.00179 0.00078 0.00084 0.00078 0.00008 0.00014 0.00008 -0.00110 -0.00104 -0.00110 -0.00242 0.00114 -0.00326 0.00031 -0.00251 0.00105 -0.00075 -0.00161 -0.00159 -0.00008 -0.00094 -0.00093 -0.00255 -0.00341 -0.00340 -0.00158 -0.00109 -0.00170 -0.00149 -0.00100 -0.00162 -0.00039 0.00010 -0.00052 0.00014 -0.00388 0.00109 -0.00293 0.00162 -0.00240 0.00288 0.00326 0.00448 0.00323 0.00361 0.00483 0.00362 0.00400 0.00522 0.00112 0.00160 0.00100 0.00094 0.00142 0.00082 0.00089 0.00137 0.00077 0.00027 0.00001 -0.00025 -0.00324 -0.00350 -0.00376 0.00126 0.00107 0.00227 0.00527 0.00507 0.00627</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="150">2.37876 2.38010 2.93776 2.96464 2.89505 2.08907 2.93250 2.94856 2.90008 2.09039 2.95333 2.09161 2.09000 2.94570 2.09019 2.08923 2.09093 2.09034 2.09194 2.08678 2.90644 2.89267 2.08169 2.09986 1.92779 1.98468 1.90775 1.91754 1.88605 1.83555 1.90883 1.98765 1.92115 1.90706 1.88553 1.85050 1.98627 1.86168 1.91686 1.91228 1.92875 1.85206 1.97894 1.90337 1.88088 1.93012 1.91309 1.85254 1.97102 1.91855 1.88158 1.93505 1.90611 1.84651 1.96113 1.86770 1.91270 1.92407 1.92859 1.86634 2.11818 2.09534 2.06946 2.11277 2.11014 2.06007 2.00343 1.91051 1.85815 1.92207 1.88020 1.88482 0.99042 -1.12038 -3.12016 -1.17475 2.99764 0.99787 3.06335 0.95256 -1.04722 -0.67042 -2.82920 1.45023 1.53288 -0.62591 -2.62966 -2.75651 1.36789 -0.63587 -2.33235 0.83124 1.78013 -1.33946 -0.24576 2.91784 -0.76693 -2.93792 1.34041 1.37212 -0.79886 -2.80373 -2.83589 1.27631 -0.72855 1.08602 -1.02824 -3.04595 -1.10045 3.06848 1.05077 -3.10617 1.06275 -0.95495 2.65212 -0.51105 -1.49104 1.62898 0.53712 -2.62605 -0.24539 1.91654 -2.33869 1.83687 -2.28438 -0.25643 -2.41159 -0.24966 1.77829 -0.33564 1.74598 -2.47794 1.80845 -2.39312 -0.33385 -2.43814 -0.35652 1.70275 -2.43293 -0.26145 1.77171 0.68696 2.85843 -1.39159 2.20889 0.04353 -2.00811 -0.91116 -3.07652 1.15502</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">0.000588 0.000124 0.009680 0.002019</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">-4.938053e-06</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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">9 10 5 6 9 12 7 8 10 13 7 14 15 8 16 17 18 19 20 21 11 11 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.2588 1.2596 1.5549 1.5693 1.5312 1.1052 1.5521 1.5609 1.5339 1.1059 1.5623 1.1067 1.1058 1.558 1.1058 1.1054 1.1063 1.1059 1.1068 1.104 1.537 1.5298 1.1012 1.1115</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0005|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0004|-DE/DX =    0.0002|-DE/DX =    0.0004|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0005|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0006|-DE/DX =    0.0005|-DE/DX =    0.0003|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="48">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">5 5 5 6 6 9 7 7 7 8 8 10 3 3 3 7 7 14 3 3 3 8 8 16 4 4 4 5 5 18 4 4 4 6 6 20 1 1 3 2 2 4 9 9 9 10 10 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="48">6 9 12 9 12 12 8 10 13 10 13 13 7 14 15 14 15 15 8 16 17 16 17 17 5 18 19 18 19 19 6 20 21 20 21 21 3 11 11 4 11 11 10 22 23 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="48">110.3594 113.7742 109.2623 109.9089 108.0649 105.2068 109.3151 113.9288 110.0704 109.2433 107.9759 106.115 113.7879 106.6457 109.8806 109.5894 110.49 106.0945 113.3809 109.0663 107.7527 110.5865 109.6219 106.1411 112.9128 109.9394 107.8862 110.8341 109.2165 105.7548 112.3466 106.9695 109.5841 110.2946 110.5183 106.9249 121.3667 120.0892 118.5356 121.0519 120.977 117.9633 114.7567 109.4512 106.4274 110.1636 107.7388 108.0275</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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="77">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">6 6 6 9 9 9 12 12 12 5 5 5 9 9 9 12 12 12 5 5 6 6 12 12 8 8 8 10 10 10 13 13 13 7 7 7 10 10 10 13 13 13 7 7 8 8 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 1 1 1 3 3 3 2 2 2 4 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">7 14 15 7 14 15 7 14 15 8 16 17 8 16 17 8 16 17 1 11 1 11 1 11 5 18 19 5 18 19 5 18 19 6 20 21 6 20 21 6 20 21 2 11 2 11 2 11 4 18 19 4 18 19 4 18 19 4 20 21 4 20 21 4 20 21 10 22 23 10 22 23 9 22 23 9 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">56.9281 -64.0175 -178.5872 -67.1532 171.9012 57.3315 175.6168 54.6712 -59.8986 -38.4569 -162.1497 83.0474 87.8227 -35.8701 -150.673 -157.8737 78.4336 -36.3694 -133.4952 47.5612 102.1806 -76.763 -13.9372 167.1192 -43.8991 -168.2381 76.8907 78.6216 -45.7175 -160.5886 -162.3381 73.3229 -41.5483 62.3145 -58.8517 -174.4222 -62.9658 175.868 60.2975 -177.9483 60.8854 -54.6851 151.9472 -29.0584 -85.4928 93.5015 30.6817 -150.3239 -14.2249 109.6229 -134.254 105.0599 -131.0923 -14.9692 -138.3814 -14.5336 101.5895 -19.2945 99.9453 -142.0327 103.563 -137.1972 -19.1752 -139.7456 -20.5058 97.5162 -139.4123 -14.9807 101.5257 39.5451 163.9768 -79.5168 126.4879 2.4332 -115.1865 -52.5073 -176.562</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-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 =    0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001</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="-2.4271"
                                 y3="-1.3224"
                                 z3="0.2022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.0423"
                                 y3="-1.7600"
                                 z3="0.2707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.2814"
                                 y3="0.7832"
                                 z3="0.1630">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.4492"
                                 y3="0.5264"
                                 z3="-0.1412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.7286"
                                 y3="1.4828"
                                 z3="-1.0775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.4756"
                                 y3="1.0955"
                                 z3="1.4257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.7608"
                                 y3="1.2186"
                                 z3="-1.3185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.0354" y3="1.1466" z3="1.1897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.3747"
                                 y3="-0.7244"
                                 z3="-0.0359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.1752"
                                 y3="-0.9716"
                                 z3="-0.1131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.1755"
                                 y3="-1.4746"
                                 z3="-0.5649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.3118"
                                 y3="1.1302"
                                 z3="0.3188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.5333"
                                 y3="0.6388"
                                 z3="-0.2721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.8776"
                                 y3="2.5646"
                                 z3="-0.9655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.2968"
                                 y3="1.1873"
                                 z3="-1.9682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.6950"
                                 y3="0.3542"
                                 z3="2.2047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.7950"
                                 y3="2.0635"
                                 z3="1.8319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.8869"
                                 y3="0.6271"
                                 z3="-2.2339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.2554"
                                 y3="2.1787"
                                 z3="-1.5138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.3620"
                                 y3="2.1943"
                                 z3="1.2088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.5482"
                                 y3="0.6512"
                                 z3="2.0234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.2669"
                                 y3="-2.5167"
                                 z3="-0.2362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.2085"
                                 y3="-1.4643"
                                 z3="-1.6587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.0951</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12O2/c10-8-5-9(11)7-2-1-6(8)3-4-7/h6-7H,1-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,7,6,8,11,3,4,9,10,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.1,11.1/rA:23O1O1CCCCCCC3C3CHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s9s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 4.491294 0.000000 2.397440 4.186460 0.000000 4.308328 2.397719 2.759467 0.000000 3.520182 4.473397 1.527700 2.556203 0.000000 3.339393 3.978407 1.530116 2.546351 2.545588 0.000000 4.351082 3.611074 2.560273 1.529402 1.531729 3.012386 0.000000 4.365779 3.210410 2.560026 1.525508 2.892218 1.530173 2.524214 0.000000 1.233629 3.583624 1.523524 3.090307 2.524700 2.501338 3.159220 3.288057 0.000000 3.633048 1.233183 3.031573 1.523112 3.252476 3.060384 2.534106 2.490703 2.563017 0.000000 2.383550 2.387115 2.617349 2.612120 3.052031 3.264653 2.949220 3.378696 1.510206 1.510471 0.000000 2.458076 5.226256 1.098366 3.836834 2.140211 2.144309 3.482734 3.458682 2.107963 4.094297 3.482770 0.000000 5.355076 2.507978 3.842148 1.097744 3.464245 3.484907 2.138429 2.153700 4.145669 2.112606 3.448157 4.905673 0.000000 4.344335 5.362478 2.147080 3.201207 1.097741 2.835083 2.149577 3.211725 3.453807 4.176755 4.119291 2.400804 3.977907 0.000000 3.505254 4.984861 2.169227 3.363812 1.097050 3.493044 2.157964 3.925958 2.719274 3.770017 3.211273 2.502769 4.224603 1.754449 0.000000 3.133874 3.962702 2.167128 3.182844 3.470980 1.097499 3.908897 2.156944 2.577917 3.259999 3.359326 2.602467 4.078904 3.869028 4.297594 0.000000 4.096827 5.010666 2.158930 3.360392 2.967529 1.097287 3.613778 2.145575 3.405454 4.108107 4.318169 2.336922 4.187382 2.843127 3.931957 1.752337 0.000000 4.551673 3.647769 3.235896 2.169266 2.163174 3.932998 1.097147 3.465973 3.431121 2.671470 2.886416 4.123235 2.561138 2.911392 2.270015 4.719963 4.628473 0.000000 5.363130 4.395112 3.345808 2.156776 2.147298 3.579154 1.097526 2.902162 4.186837 3.448591 4.036643 4.145201 2.355024 2.235898 2.775442 4.578220 3.925700 1.749800 0.000000 5.266659 4.120598 3.173715 2.147555 3.178680 2.152018 2.775009 1.097592 4.190181 3.435875 4.355542 3.926986 2.446342 3.143328 4.263402 2.934116 2.249002 3.812351 2.724731 0.000000 4.797382 3.021585 3.388975 2.170454 3.935855 2.156482 3.479977 1.097014 3.830971 2.708734 3.766891 4.246728 2.497978 4.298736 4.930953 2.270028 2.742599 4.308422 3.864036 1.754822 0.000000 2.506992 2.482327 3.475329 3.494922 4.113022 3.981640 4.022438 4.141128 2.116526 2.117107 1.096526 4.217763 4.218956 5.169569 4.216650 3.792536 5.053134 3.899428 5.098670 5.189881 4.293713 0.000000 2.899184 2.979282 3.085606 3.002276 3.048556 4.017143 2.872844 4.059245 2.130951 2.132196 1.094346 3.881470 3.723326 4.142494 2.882910 4.297614 4.997364 2.429961 3.928797 4.906565 4.595563 1.770441 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4396458 1.2380593 0.9428316</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                        <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   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">10  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">11  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">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>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="134">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="134">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="134">1.13250 0.85916 0.97756 0.84749 1.11711 1.28921 0.97732 0.25623 0.37138 0.33971 1.13250 0.85916 0.97755 0.84733 1.17604 1.24270 0.96516 0.30848 0.33307 0.33023 1.17425 0.81400 0.72509 0.59257 0.93295 0.86075 0.86658 0.14539 0.04125 0.00787 1.17425 0.81402 0.72579 0.58961 0.93213 0.86021 0.86816 0.16897 0.02582 0.00599 1.17423 0.81422 0.72237 0.62085 0.87608 0.91552 0.89390 0.10567 0.22432 0.12877 1.17423 0.81421 0.72281 0.62429 0.86576 0.93313 0.88564 0.06937 0.26045 0.13304 1.17424 0.81420 0.72281 0.61822 0.87189 0.91814 0.89373 0.08613 0.23700 0.15304 1.17423 0.81421 0.72363 0.62125 0.87874 0.92089 0.88440 0.10693 0.23574 0.11514 1.17465 0.81377 0.79770 0.33547 0.85596 0.92240 0.67919 0.06386 0.07370 0.17191 1.17464 0.81380 0.79610 0.34290 0.86339 0.91825 0.67814 0.06183 0.05748 0.15264 1.17416 0.81406 0.73097 0.64897 0.88006 0.93733 0.92375 0.10088 0.21091 0.20849 0.51657 0.22604 0.51646 0.22598 0.51855 0.24992 0.51896 0.25127 0.51857 0.23322 0.51847 0.24347 0.52080 0.24915 0.51872 0.24509 0.51916 0.24501 0.51743 0.23651 0.50528 0.20974 0.50461 0.22468</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.5179 4.1172 -1.3580</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3662</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-79.0392 -68.0658 -61.0521</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8556 -0.1691 2.7655</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-9.6535 1.3199 8.3336 0.8556 -0.1691 2.7655</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">10.8220 1.2993 0.9716 -5.2007 27.4314 -5.8071 -0.9700 -6.5280 -2.3634 0.4255</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-876.4187 -684.7173 -380.1443 -12.0163 -0.8830 11.3262 3.7076 2.8703 0.3702 -290.8871 -193.9352 -177.4137 8.1691 -5.2586 -0.9039</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="-2.439277"
                                 y3="-1.397161"
                                 z3="0.271991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.996992"
                                 y3="-1.797701"
                                 z3="0.462305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.312851"
                                 y3="0.759945"
                                 z3="0.155278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.473627"
                                 y3="0.499142"
                                 z3="-0.156581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.732231"
                                 y3="1.513575"
                                 z3="-1.074641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.477684"
                                 y3="1.090199"
                                 z3="1.442128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.77457"
                                 y3="1.205245"
                                 z3="-1.348909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.053516"
                                 y3="1.19686"
                                 z3="1.174963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.399814"
                                 y3="-0.756882"
                                 z3="-0.034834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.171439"
                                 y3="-1.001467"
                                 z3="-0.058224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.173755"
                                 y3="-1.49869"
                                 z3="-0.59056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.353251"
                                 y3="1.090627"
                                 z3="0.327701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.571736"
                                 y3="0.585305"
                                 z3="-0.25535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.859103"
                                 y3="2.594317"
                                 z3="-0.873091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.341403"
                                 y3="1.295389"
                                 z3="-1.971299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.68545"
                                 y3="0.325719"
                                 z3="2.21367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.850939"
                                 y3="2.047476"
                                 z3="1.849694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.891421"
                                 y3="0.59954"
                                 z3="-2.267204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.310366"
                                 y3="2.152835"
                                 z3="-1.544014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.355843"
                                 y3="2.258407"
                                 z3="1.092781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.624032"
                                 y3="0.76433"
                                 z3="2.015407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.281345"
                                 y3="-2.578123"
                                 z3="-0.401234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.182239"
                                 y3="-1.339887"
                                 z3="-1.690575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.0951</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12O2/c10-8-5-9(11)7-2-1-6(8)3-4-7/h6-7H,1-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,7,6,8,11,3,4,9,10,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.1,11.1/rA:23O1O1CCCCCCC3C3CHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s9s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 4.458378 0.000000 2.436301 4.194148 0.000000 4.369262 2.435656 2.815978 0.000000 3.633154 4.558006 1.554921 2.595711 0.000000 3.376984 3.927345 1.569252 2.590913 2.564794 0.000000 4.441694 3.713824 2.611168 1.552065 1.562287 3.061252 0.000000 4.443411 3.219538 2.613492 1.560869 2.889623 1.557988 2.539253 0.000000 1.258802 3.587302 1.531166 3.138324 2.584926 2.538394 3.210090 3.361479 0.000000 3.647312 1.259554 3.052843 1.533890 3.313986 3.057079 2.587073 2.523350 2.582965 0.000000 2.426292 2.431065 2.637280 2.625555 3.101608 3.305532 2.964065 3.448080 1.536987 1.529759 0.000000 2.489898 5.223521 1.105221 3.902483 2.184755 2.181673 3.550693 3.512150 2.110395 4.116945 3.506846 0.000000 5.414657 2.554227 3.910132 1.105904 3.528331 3.526374 2.193171 2.173658 4.198011 2.125449 3.463109 4.985057 0.000000 4.442978 5.406513 2.151360 3.216328 1.106671 2.787129 2.196545 3.131376 3.496509 4.209129 4.159595 2.436281 4.023479 0.000000 3.672533 5.160863 2.193136 3.442615 1.105753 3.526981 2.207450 3.955288 2.822256 3.905096 3.328171 2.520152 4.331438 1.768018 0.000000 3.132784 3.843396 2.195258 3.210884 3.496596 1.105836 3.949328 2.204949 2.595787 3.220398 3.384377 2.631259 4.095450 3.834681 4.345630 0.000000 4.108222 4.982063 2.177646 3.438907 2.975042 1.105355 3.685470 2.192204 3.423030 4.126284 4.357604 2.342854 4.275963 2.777167 3.925070 1.767573 0.000000 4.639814 3.797271 3.279172 2.191751 2.212219 3.984262 1.106255 3.497368 3.474639 2.742485 2.889344 4.183611 2.621301 2.997836 2.357386 4.758123 4.699063 0.000000 5.473589 4.483694 3.421842 2.164792 2.191157 3.639143 1.105926 2.893561 4.253135 3.489483 4.055284 4.248964 2.389322 2.313361 2.819515 4.630532 4.024872 1.763873 0.000000 5.332899 4.154586 3.200973 2.160970 3.100411 2.201949 2.721925 1.106814 4.237585 3.462022 4.391935 3.963135 2.468830 2.980515 4.194178 3.026311 2.342498 3.775848 2.639299 0.000000 4.921587 3.019143 3.476403 2.193280 3.957492 2.202737 3.497801 1.104046 3.957425 2.760946 3.891576 4.332852 2.467089 4.225900 4.996964 2.359110 2.792743 4.347946 3.833511 1.776354 0.000000 2.550406 2.558432 3.537853 3.550963 4.171183 4.110123 4.040657 4.303108 2.168441 2.171193 1.101178 4.275964 4.262467 5.225953 4.311951 3.928526 5.175643 3.867139 5.120689 5.320196 4.543413 0.000000 2.991516 3.097343 3.015751 2.911539 2.970541 3.975730 2.740423 4.021627 2.136320 2.147450 1.111451 3.833292 3.653849 4.074848 2.892602 4.274411 4.945189 2.290551 3.801113 4.802134 4.628676 1.790377 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3890495 1.2195207 0.9223243</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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 4095 NPrTT= 20770 LenC2= 3995 LenP2D= 14695.</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= 134 RedAO= T EigKep= 1.69D-03 NBF= 134</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134</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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23.</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">-499.668571804558</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.758360956029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089789151471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.850347148481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091986192452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.243917871366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.606429277115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.877672807829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.633754936463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.937937460054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060264652225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.939097523728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001160063674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.939122881210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000025357482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.939125517995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002636785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.939249931096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000124413102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.939249384200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000546897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.939250124981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000740781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.939250142680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.939250148747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.939250149880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.939250149934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.939250149928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-499.939250150</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">4.981907320467e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.463732357651e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.167658965998e+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=42214995.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74340 IEndB=       74340 NGot=  2818572288 MDV=  2777587414</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2777587414 LenY=  2777569017</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=   9045 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.03765959e-01 1.61983729e+00 -5.34271411e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031159246 -0.021134074 0.008907333</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026555814 -0.026181753 0.013131357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010801811 -0.002275012 -0.002795758</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007575166 -0.003434086 -0.008905540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001992583 0.006664949 -0.005178396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000506517 0.003005729 0.010040303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002482315 0.003536903 -0.006395867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006201953 0.006443955 0.008865135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011794455 0.021845214 -0.008370191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011251233 0.021171011 -0.009424696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002262245 -0.009198640 0.009267496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005236962 -0.001521294 0.001513983</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006001027 -0.001695815 0.002725664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003684685 0.005115579 0.002232538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006093546 -0.000683706 -0.003127691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004560987 -0.003602297 0.003373239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004514163 0.004024771 0.001410389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003714080 -0.003632646 -0.004562245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005281078 0.003546789 -0.000150766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004447915 0.005122852 -0.002195394</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005248344 -0.002406406 0.002081382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000748759 -0.005971264 -0.002989769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001013899 0.001259242 -0.009452505</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.031159246</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009196235</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">-499.947110614913</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.947610994759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000500379846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.947606581587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004413172</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.947614506967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007925380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.947617963878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003456910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.947744888254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000126924377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.947745011562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.947744940285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000071277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.947745050782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.947745051190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.947745051334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.947745051361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.947745051357</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">-499.947745051</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.974850133642e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.446072116433e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.083846938800e+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=42214995.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74340 IEndB=       74340 NGot=  2818572288 MDV=  2777587414</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2777587414 LenY=  2777569017</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=   9045 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="134">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134</array>
                     <array dataType="xsd:string" dictRef="x:label" size="134">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="134">-18.765559 -18.764956 -10.000364 -9.998851 -9.923978 -9.923688 -9.920230 -9.916616 -9.915906 -9.915456 -9.914882 -0.963198 -0.959229 -0.785884 -0.708221 -0.705852 -0.687844 -0.598227 -0.572502 -0.548882 -0.487037 -0.479058 -0.459431 -0.442009 -0.413357 -0.399074 -0.392315 -0.381049 -0.377686 -0.365589 -0.362585 -0.348567 -0.338397 -0.332046 -0.317018 -0.309582 -0.301249 -0.281954 -0.280104 -0.218119 -0.198966 -0.082833 -0.066950 0.052868 0.075775 0.086357 0.088972 0.099677 0.107325 0.124835 0.130742 0.132031 0.139296 0.143936 0.160321 0.162883 0.169315 0.175180 0.182717 0.201715 0.214294 0.222063 0.226009 0.235972 0.260643 0.265281 0.281344 0.285344 0.298640 0.313784 0.317535 0.321733 0.342608 0.360206 0.375884 0.382608 0.390628 0.398884 0.420137 0.434062 0.440026 0.446884 0.455450 0.462088 0.481852 0.499621 0.511443 0.519268 0.529954 0.545881 0.563969 0.583975 0.591848 0.655556 0.706394 0.722112 0.783927 0.810687 0.835627 0.855316 0.876377 0.893411 0.919845 0.946620 0.987798 0.990453 1.011532 1.045121 1.054005 1.068558 1.078089 1.116749 1.124650 1.151651 1.201350 1.204302 1.262774 1.296686 1.361179 1.400829 1.589519 1.666449 1.689936 22.355554 22.503157 22.526076 22.581271 22.630217 22.638072 22.643302 22.658911 22.694926 41.531557 41.539087</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="134">29.116810 29.116839 15.956332 15.956412 15.956634 15.956809 15.953288 15.958170 15.957858 15.958160 15.957922 2.607198 2.663424 1.356556 1.514993 1.518511 1.414590 1.429410 1.360863 1.743836 1.160173 1.463165 0.948970 1.160498 1.283939 1.324142 1.155231 1.831582 1.918965 1.426467 1.249663 1.198152 1.511567 1.447777 1.681607 1.615389 1.487543 1.378576 1.397987 2.305983 2.340513 2.052486 2.162644 1.060498 1.217040 1.180571 1.175330 1.129201 1.099251 1.235558 1.272795 1.232207 1.232732 1.371479 1.533683 1.424571 1.460710 1.647076 1.483656 1.310766 1.197577 1.424142 1.301754 1.517688 1.310022 1.448956 1.518072 1.825390 1.560475 1.659497 1.359380 1.736898 1.579912 2.018974 2.061421 2.304741 2.573133 2.382805 2.180977 2.031914 2.086809 1.895906 2.141334 2.419161 2.741031 1.693904 2.013294 2.341133 2.574174 1.946944 1.791521 1.913151 1.985699 2.225472 1.904157 2.470056 2.222646 2.602511 2.632407 2.604557 2.853509 2.824368 2.960753 2.782743 2.928013 3.076258 3.053301 3.030258 2.749961 2.958038 2.884066 2.736446 2.696362 2.683813 2.812223 2.770277 2.743697 2.833179 2.838801 2.893594 3.246540 5.108841 5.092998 57.424559 57.403120 57.411433 57.399280 57.403808 57.385887 57.394575 57.389076 57.376748 105.844297 105.843183</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.974850133642D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT663.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T00:21:33.000+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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.167672 -0.172235 -0.160716 -0.164939 -0.475946 -0.482940 -0.489397 -0.475173 0.111404 0.140838 -0.629571 0.257398 0.257557 0.231532 0.229771 0.248204 0.238061 0.230050 0.236190 0.235834 0.246058 0.284981 0.270711</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="36">-9.92369 -9.92023 -9.91662 -9.91591 -9.91546 -9.91488 -0.96320 -0.95923 -0.78588 -0.70822 -0.70585 -0.68784 -0.59823 -0.57250 -0.54888 -0.48704 -0.47906 -0.45943 -0.44201 -0.41336 -0.39907 -0.39232 -0.38105 -0.37769 -0.36559 -0.36259 -0.34857 -0.33840 -0.33205 -0.31702 -0.30958 -0.30125 -0.28195 -0.28010 -0.21812 -0.19897</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="93">-0.08283 -0.06695 0.05287 0.07578 0.08636 0.08897 0.09968 0.10732 0.12483 0.13074 0.13203 0.13930 0.14394 0.16032 0.16288 0.16931 0.17518 0.18272 0.20172 0.21429 0.22206 0.22601 0.23597 0.26064 0.26528 0.28134 0.28534 0.29864 0.31378 0.31754 0.32173 0.34261 0.36021 0.37588 0.38261 0.39063 0.39888 0.42014 0.43406 0.44003 0.44688 0.45545 0.46209 0.48185 0.49962 0.51144 0.51927 0.52995 0.54588 0.56397 0.58398 0.59185 0.65556 0.70639 0.72211 0.78393 0.81069 0.83563 0.85532 0.87638 0.89341 0.91985 0.94662 0.98780 0.99045 1.01153 1.04512 1.05400 1.06856 1.07809 1.11675 1.12465 1.15165 1.20135 1.20430 1.26277 1.29669 1.36118 1.40083 1.58952 1.66645 1.68994 22.35555 22.50316 22.52608 22.58127 22.63022 22.63807 22.64330 22.65891 22.69493 41.53156 41.53909</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="134">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="134">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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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">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   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">10  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">11  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">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>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="134">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="134">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="134">1.13256 0.85912 0.98025 0.85699 1.10746 1.27704 0.97739 0.27201 0.37367 0.34501 1.13256 0.85912 0.97989 0.85874 1.16267 1.22650 0.97252 0.32629 0.34161 0.32859 1.17431 0.81402 0.72340 0.61295 0.92349 0.85125 0.85465 0.13757 0.04946 0.02377 1.17431 0.81404 0.72430 0.60791 0.92386 0.84968 0.85674 0.16264 0.03888 0.02139 1.17429 0.81424 0.72129 0.64294 0.86363 0.90463 0.88700 0.11188 0.20365 0.13117 1.17430 0.81422 0.72218 0.64514 0.85184 0.92771 0.87124 0.07458 0.24473 0.13569 1.17430 0.81422 0.72198 0.63704 0.85936 0.91100 0.88505 0.08878 0.22641 0.15510 1.17430 0.81422 0.72330 0.63989 0.86797 0.90802 0.87481 0.11526 0.20877 0.12079 1.17472 0.81379 0.79758 0.35724 0.83846 0.91438 0.67376 0.06687 0.06176 0.17090 1.17470 0.81382 0.79558 0.36369 0.84111 0.90375 0.68567 0.06248 0.05252 0.14353 1.17423 0.81407 0.72859 0.68208 0.86599 0.93632 0.90632 0.10317 0.22308 0.18581 0.51314 0.23984 0.51245 0.23810 0.51440 0.26391 0.51463 0.26063 0.51423 0.23937 0.51448 0.25683 0.51658 0.25837 0.51464 0.25854 0.51503 0.26066 0.51350 0.24458 0.50388 0.21106 0.49970 0.24992</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.181501 -0.188482 -0.164883 -0.173764 -0.454713 -0.461637 -0.473229 -0.447343 0.130538 0.163148 -0.619663 0.247021 0.249445 0.221686 0.224743 0.246400 0.228690 0.225050 0.226818 0.224312 0.241923 0.285063 0.250379</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">2.34271215e-01 1.73664996e+00 -6.73993833e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.5955 4.4141 -1.7131</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7722</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.0544 -68.8062 -61.9215</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.4753 -0.5603 3.7213</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.4604 0.7878 7.6725 0.4753 -0.5603 3.7213</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">13.3475 4.7098 -2.1882 -4.1475 28.7932 -8.7851 -1.2482 -4.5701 -5.5164 1.1015</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-877.8522 -709.3240 -392.0026 -20.5780 -3.5139 5.5560 15.9924 -0.3255 6.6766 -296.8765 -198.4781 -186.5291 14.7224 -8.4094 -1.8026</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">-499.9477451</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.203E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.587E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-6.2900824,0.5857386,5.7043438,0.3534034,-0.4165937,2.7667041</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H12O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2342712 1.73665 -0.6739938</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="-2.43927694"
                        y3="-1.39716077"
                        z3="0.2719912">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000026094 -0.000121294 0.000162201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000136040 -0.000131784 0.000162963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000406036 0.000815433 0.000111930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000227442 0.000888434 0.000414903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000195935 -0.000159033 0.000115842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000456589 -0.000136583 -0.000090327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000069146 -0.000261236 -0.000056867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000484992 -0.000161174 -0.000410022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000584542 0.000126355 -0.000284037</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000668759 -0.000042573 -0.000388180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000114137 -0.000422269 -0.000258456</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000190967 -0.000022843 0.000072468</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000200838 -0.000191418 -0.000033027</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000050449 0.000141352 0.000017494</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000132410 -0.000100922 -0.000113384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000050992 -0.000140422 0.000135122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000023148 0.000152983 0.000060183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000066800 -0.000126372 -0.000132721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000143747 0.000154935 0.000152498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000052816 0.000170283 0.000042766</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000049694 -0.000094362 0.000172024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003086 -0.000288485 -0.000002862</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000047565 -0.000049005 0.000149487</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.996992"
                        y3="-1.79770106"
                        z3="0.4623046"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.31285074"
                        y3="0.75994519"
                        z3="0.15527843"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.47362656"
                        y3="0.49914217"
                        z3="-0.15658121"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.7322312"
                        y3="1.51357544"
                        z3="-1.07464139"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.47768421"
                        y3="1.09019878"
                        z3="1.44212777"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.77457013"
                        y3="1.20524472"
                        z3="-1.34890869"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.05351577"
                        y3="1.19685998"
                        z3="1.1749627"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.39981364"
                        y3="-0.75688216"
                        z3="-0.03483357"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.17143933"
                        y3="-1.00146686"
                        z3="-0.05822426"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.17375545"
                        y3="-1.49869034"
                        z3="-0.59056003"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.35325124"
                        y3="1.09062706"
                        z3="0.32770108"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.57173594"
                        y3="0.58530488"
                        z3="-0.25535026"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.85910285"
                        y3="2.59431675"
                        z3="-0.87309066"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.34140285"
                        y3="1.29538877"
                        z3="-1.9712991"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.68545027"
                        y3="0.32571903"
                        z3="2.2136698"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.85093925"
                        y3="2.04747644"
                        z3="1.84969359"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.89142119"
                        y3="0.59953975"
                        z3="-2.2672044"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.3103663"
                        y3="2.15283535"
                        z3="-1.54401409"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.35584328"
                        y3="2.25840719"
                        z3="1.09278052"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.6240324"
                        y3="0.76432964"
                        z3="2.01540661"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.28134501"
                        y3="-2.57812258"
                        z3="-0.40123377"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.18223924"
                        y3="-1.33988737"
                        z3="-1.69057488"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.0951</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H12O2/c10-8-5-9(11)7-2-1-6(8)3-4-7/h6-7H,1-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,7,6,8,11,3,4,9,10,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.1,11.1/rA:23O1O1CCCCCCC3C3CHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s9s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000144687</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-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">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H12O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.43928"
                        y3="-1.39716"
                        z3="0.27199"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.99699"
                        y3="-1.7977"
                        z3="0.46231"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.31285"
                        y3="0.75995"
                        z3="0.15528"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.47363"
                        y3="0.49914"
                        z3="-0.15658"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.73223"
                        y3="1.51358"
                        z3="-1.07464"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.47768"
                        y3="1.0902"
                        z3="1.44213"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.77457"
                        y3="1.20525"
                        z3="-1.34891"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.05352"
                        y3="1.19686"
                        z3="1.17496"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.39981"
                        y3="-0.75688"
                        z3="-0.03483"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.17144"
                        y3="-1.00147"
                        z3="-0.05822"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.17376"
                        y3="-1.49869"
                        z3="-0.59056"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.35325"
                        y3="1.09063"
                        z3="0.3277"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.57174"
                        y3="0.58531"
                        z3="-0.25535"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.8591"
                        y3="2.59432"
                        z3="-0.87309"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.3414"
                        y3="1.29539"
                        z3="-1.9713"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-0.68545"
                        y3="0.32572"
                        z3="2.21367"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-0.85094"
                        y3="2.04748"
                        z3="1.84969"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.89142"
                        y3="0.59954"
                        z3="-2.2672"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.31037"
                        y3="2.15284"
                        z3="-1.54401"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.35584"
                        y3="2.25841"
                        z3="1.09278"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.62403"
                        y3="0.76433"
                        z3="2.01541"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.28135"
                        y3="-2.57812"
                        z3="-0.40123"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.18224"
                        y3="-1.33989"
                        z3="-1.69058"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
               </bondArray>
               <formula concise="C 9 H 12 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.0951</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/C9H12O2/c10-8-5-9(11)7-2-1-6(8)3-4-7/h6-7H,1-5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,7,6,8,11,3,4,9,10,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.1,11.1/rA:23O1O1CCCCCCC3C3CHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s9s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;/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-15828.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=000144687-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000144687</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000822 0.000265 0.105130 0.030583</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.713160e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">640.2546526101</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">134</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">134</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">41</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">41</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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="-2.439277"
                                 y3="-1.397161"
                                 z3="0.271991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.996992"
                                 y3="-1.797701"
                                 z3="0.462305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.312851"
                                 y3="0.759945"
                                 z3="0.155278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.473627"
                                 y3="0.499142"
                                 z3="-0.156581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.732231"
                                 y3="1.513575"
                                 z3="-1.074641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.477684"
                                 y3="1.090199"
                                 z3="1.442128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.77457"
                                 y3="1.205245"
                                 z3="-1.348909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.053516"
                                 y3="1.19686"
                                 z3="1.174963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.399814"
                                 y3="-0.756882"
                                 z3="-0.034834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.171439"
                                 y3="-1.001467"
                                 z3="-0.058224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.173755"
                                 y3="-1.49869"
                                 z3="-0.59056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.353251"
                                 y3="1.090627"
                                 z3="0.327701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.571736"
                                 y3="0.585305"
                                 z3="-0.25535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.859103"
                                 y3="2.594317"
                                 z3="-0.873091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.341403"
                                 y3="1.295389"
                                 z3="-1.971299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.68545"
                                 y3="0.325719"
                                 z3="2.21367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.850939"
                                 y3="2.047476"
                                 z3="1.849694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.891421"
                                 y3="0.59954"
                                 z3="-2.267204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.310366"
                                 y3="2.152835"
                                 z3="-1.544014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.355843"
                                 y3="2.258407"
                                 z3="1.092781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.624032"
                                 y3="0.76433"
                                 z3="2.015407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.281345"
                                 y3="-2.578123"
                                 z3="-0.401234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.182239"
                                 y3="-1.339887"
                                 z3="-1.690575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.0951</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12O2/c10-8-5-9(11)7-2-1-6(8)3-4-7/h6-7H,1-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,7,6,8,11,3,4,9,10,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.1,11.1/rA:23O1O1CCCCCCC3C3CHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s9s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 4.458378 0.000000 2.436301 4.194148 0.000000 4.369263 2.435656 2.815978 0.000000 3.633154 4.558005 1.554921 2.595711 0.000000 3.376985 3.927345 1.569253 2.590914 2.564794 0.000000 4.441694 3.713825 2.611168 1.552066 1.562287 3.061252 0.000000 4.443412 3.219538 2.613493 1.560869 2.889623 1.557988 2.539254 0.000000 1.258802 3.587303 1.531166 3.138325 2.584926 2.538395 3.210091 3.361480 0.000000 3.647312 1.259554 3.052843 1.533890 3.313985 3.057079 2.587074 2.523350 2.582966 0.000000 2.426292 2.431065 2.637280 2.625555 3.101608 3.305532 2.964064 3.448080 1.536988 1.529758 0.000000 2.489898 5.223521 1.105221 3.902484 2.184755 2.181674 3.550693 3.512150 2.110394 4.116945 3.506846 0.000000 5.414657 2.554227 3.910132 1.105904 3.528331 3.526374 2.193172 2.173657 4.198012 2.125450 3.463109 4.985057 0.000000 4.442979 5.406513 2.151360 3.216329 1.106672 2.787129 2.196545 3.131377 3.496509 4.209130 4.159595 2.436281 4.023480 0.000000 3.672534 5.160864 2.193136 3.442616 1.105754 3.526981 2.207450 3.955289 2.822255 3.905096 3.328171 2.520152 4.331438 1.768018 0.000000 3.132785 3.843395 2.195259 3.210884 3.496595 1.105836 3.949328 2.204949 2.595787 3.220398 3.384377 2.631259 4.095449 3.834682 4.345630 0.000000 4.108222 4.982062 2.177647 3.438907 2.975042 1.105355 3.685471 2.192204 3.423030 4.126284 4.357604 2.342854 4.275963 2.777168 3.925070 1.767572 0.000000 4.639814 3.797272 3.279171 2.191751 2.212219 3.984261 1.106254 3.497368 3.474639 2.742485 2.889343 4.183610 2.621301 2.997836 2.357386 4.758123 4.699062 0.000000 5.473588 4.483693 3.421842 2.164792 2.191157 3.639143 1.105925 2.893561 4.253134 3.489483 4.055284 4.248964 2.389322 2.313361 2.819515 4.630532 4.024872 1.763872 0.000000 5.332899 4.154586 3.200973 2.160970 3.100411 2.201948 2.721926 1.106814 4.237585 3.462022 4.391934 3.963135 2.468830 2.980516 4.194178 3.026310 2.342498 3.775848 2.639299 0.000000 4.921587 3.019144 3.476403 2.193280 3.957492 2.202737 3.497801 1.104046 3.957426 2.760946 3.891576 4.332851 2.467089 4.225900 4.996964 2.359109 2.792742 4.347946 3.833511 1.776353 0.000000 2.550407 2.558433 3.537854 3.550963 4.171183 4.110124 4.040658 4.303109 2.168442 2.171194 1.101179 4.275964 4.262468 5.225953 4.311951 3.928527 5.175643 3.867139 5.120689 5.320196 4.543414 0.000000 2.991516 3.097343 3.015751 2.911539 2.970541 3.975731 2.740423 4.021627 2.136320 2.147450 1.111451 3.833292 3.653849 4.074848 2.892602 4.274412 4.945189 2.290551 3.801113 4.802134 4.628677 1.790377 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H12O2</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="2.607048"
                                 y3="1.088033"
                                 z3="0.245894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.734349"
                                 y3="2.099347"
                                 z3="0.327418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.196591"
                                 y3="-0.897821"
                                 z3="0.195315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.52262"
                                 y3="-0.272409"
                                 z3="-0.184795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.536204"
                                 y3="-1.618223"
                                 z3="-1.014102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.304923"
                                 y3="-1.05399"
                                 z3="1.477147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.909651"
                                 y3="-1.119098"
                                 z3="-1.332094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.22226"
                                 y3="-0.961908"
                                 z3="1.182936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.494097"
                                 y3="0.583052"
                                 z3="-0.05563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.018473"
                                 y3="1.175645"
                                 z3="-0.142446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.39007"
                                 y3="1.460425"
                                 z3="-0.666915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.178966"
                                 y3="-1.359764"
                                 z3="0.402826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.620557"
                                 y3="-0.211868"
                                 z3="-0.302659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.510267"
                                 y3="-2.696267"
                                 z3="-0.765363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.182843"
                                 y3="-1.524938"
                                 z3="-1.906204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.604341"
                                 y3="-0.291985"
                                 z3="2.220497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.536917"
                                 y3="-2.034497"
                                 z3="1.931674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.928455"
                                 y3="-0.54399"
                                 z3="-2.27692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.567687"
                                 y3="-1.992169"
                                 z3="-1.498843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.666417"
                                 y3="-1.974722"
                                 z3="1.138552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.74031"
                                 y3="-0.418973"
                                 z3="1.992728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.642228"
                                 y3="2.522268"
                                 z3="-0.520281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.39298"
                                 y3="1.253838"
                                 z3="-1.758994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 12 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.0951</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H12O2/c10-8-5-9(11)7-2-1-6(8)3-4-7/h6-7H,1-5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:5,7,6,8,11,3,4,9,10,1,2/E:(1,2,3,4)(6,7)(8,9)(10,11)/CRV:8.3,9.3,10.1,11.1/rA:23O1O1CCCCCCC3C3CHHHHHHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s3;s2s4;s9s10;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3890495 1.2195206 0.9223243</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= 4095 NPrTT= 20770 LenC2= 3995 LenP2D= 14695.</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= 134 RedAO= T EigKep= 1.69D-03 NBF= 134</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134</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= 133 133 133 133 133 MxSgAt= 23 MxSgA2= 23.</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">-499.687927006678</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.768761500957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.080834494280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.846195384270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077433883313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.334474913654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.511720470616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.903499692625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.569024778971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.944475601063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040975908438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.947547154145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003071553082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.947579813766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032659621</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.947582246637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002432871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.947717694916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000135448279</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.947716972373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000722543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.947718105253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001132880</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.947718167996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.947718178125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010128</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.947718179474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001350</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.947718179613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-499.947718179628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-499.947718180</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">4.974851570592e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.446072265410e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">8.083847375616e+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=42214951.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74296 IEndB=       74296 NGot=   939524096 MDV=   898539266</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   898539266 LenY=   898520869</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=   9045 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 939523728 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=42147401.</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= 9045 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 5.30D-15 1.39D-09 XBig12= 1.68D+02 6.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 5.30D-15 1.39D-09 XBig12= 6.35D+01 1.75D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 5.30D-15 1.39D-09 XBig12= 6.74D-02 3.51D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 5.30D-15 1.39D-09 XBig12= 3.53D-05 5.47D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">37 vectors produced by pass 4 Test12= 5.30D-15 1.39D-09 XBig12= 2.41D-09 7.53D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 5.30D-15 1.39D-09 XBig12= 4.20D-13 7.11D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 6 Test12= 5.30D-15 1.39D-09 XBig12= 3.49D-16 2.04D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.95D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 317 with 72 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 93.35 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">103.362 -0.614 95.149 -0.096 0.315 81.536</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">196.510 -5.324 164.454 -0.231 7.079 134.889</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">PT878.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-22T01:36:46.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="41">-18.76556 -18.76495 -10.00036 -9.99884 -9.92397 -9.92369 -9.92022 -9.91662 -9.91592 -9.91545 -9.91488 -0.96319 -0.95923 -0.78588 -0.70822 -0.70585 -0.68785 -0.59823 -0.57251 -0.54888 -0.48703 -0.47905 -0.45943 -0.44202 -0.41336 -0.39907 -0.39232 -0.38105 -0.37768 -0.36559 -0.36259 -0.34857 -0.33840 -0.33205 -0.31702 -0.30958 -0.30125 -0.28195 -0.28010 -0.21812 -0.19896</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="93">-0.08283 -0.06695 0.05287 0.07579 0.08635 0.08897 0.09968 0.10733 0.12485 0.13074 0.13204 0.13930 0.14394 0.16032 0.16288 0.16932 0.17518 0.18271 0.20172 0.21429 0.22207 0.22601 0.23598 0.26064 0.26528 0.28135 0.28534 0.29865 0.31378 0.31754 0.32174 0.34262 0.36020 0.37589 0.38263 0.39063 0.39889 0.42016 0.43407 0.44003 0.44691 0.45546 0.46209 0.48185 0.49966 0.51142 0.51934 0.52996 0.54587 0.56397 0.58398 0.59186 0.65558 0.70639 0.72212 0.78392 0.81070 0.83564 0.85533 0.87637 0.89342 0.91986 0.94663 0.98780 0.99045 1.01152 1.04511 1.05401 1.06855 1.07809 1.11675 1.12465 1.15165 1.20135 1.20430 1.26279 1.29668 1.36118 1.40082 1.58953 1.66646 1.68995 22.35556 22.50316 22.52608 22.58127 22.63022 22.63807 22.64331 22.65891 22.69492 41.53156 41.53909</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">-0.181495 -0.188513 -0.164553 -0.173538 -0.454726 -0.461853 -0.473653 -0.447289 0.130438 0.163181 -0.619554 0.246956 0.249403 0.221704 0.224742 0.246422 0.228721 0.225160 0.226869 0.224296 0.241902 0.285027 0.250355</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O O C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.181495 -0.188513 0.082402 0.075865 -0.008281 0.013290 -0.021625 0.018910 0.130438 0.163181 -0.084172</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">-4.60872830e-01 -1.71630079e+00 -6.06133633e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.03362471e+02 -6.14298058e-01 9.51492971e+01 -9.55813776e-02 3.15361540e-01 8.15356427e+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">-25.0322 -12.8509 0.0005 0.0006 0.0006 13.0057 33.4962 92.9667 158.0344</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="63">31.5287 92.9393 157.9960 198.5441 234.5296 314.4242 345.3451 391.2128 425.4685 457.5414 481.9723 552.3628 603.0281 638.4530 738.1369 759.9530 775.8406 812.4580 853.3132 885.7311 892.4352 915.1202 934.5813 943.4721 1029.1502 1048.5722 1069.4261 1111.4486 1118.9181 1150.8083 1164.5629 1176.1917 1192.9083 1232.3385 1253.1766 1264.0734 1271.1335 1278.6526 1303.3452 1319.0573 1325.7059 1338.1339 1345.4464 1359.0561 1417.9950 1468.9716 1474.0627 1481.1437 1497.4319 1611.0305 1632.4033 2970.3445 2986.7387 2990.9827 2999.4980 3001.2911 3027.3043 3033.6664 3036.2479 3048.0305 3057.7031 3070.4975 3101.6112</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">3.5080 6.1889 2.2401 2.0379 3.0833 2.5830 3.9106 6.1489 2.8127 4.7961 4.7988 3.0316 5.1179 3.5706 2.0222 1.9820 1.8482 3.4534 2.6367 2.8101 2.1715 3.1418 2.5030 1.6884 2.3284 1.8201 2.3333 2.2269 1.3196 1.7001 1.1429 1.8723 1.6958 1.2756 1.3051 1.3504 1.5341 1.4843 1.6839 1.4791 1.3298 1.4344 1.4762 1.3891 1.0838 1.0731 1.0790 1.0807 1.0856 8.4171 10.4676 1.0660 1.0605 1.0602 1.0649 1.0639 1.0892 1.0933 1.0920 1.0969 1.1029 1.1024 1.0935</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0021 0.0315 0.0329 0.0473 0.0999 0.1505 0.2748 0.5545 0.3000 0.5916 0.6568 0.5450 1.0965 0.8575 0.6492 0.6744 0.6555 1.3431 1.1312 1.2989 1.0190 1.5502 1.2881 0.8855 1.4530 1.1791 1.5722 1.6208 0.9734 1.3265 0.9132 1.5261 1.4218 1.1414 1.2076 1.2713 1.4604 1.4298 1.6853 1.5163 1.3770 1.5133 1.5745 1.5117 1.2839 1.3643 1.3814 1.3968 1.4342 12.8712 16.4343 5.5414 5.5741 5.5879 5.6449 5.6465 5.8810 5.9281 5.9310 6.0044 6.0753 6.1237 6.1978</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">1.4417 5.3125 0.1087 0.9128 3.2377 0.4832 1.1942 18.9866 0.6741 2.6382 8.5030 0.2562 0.5371 3.3362 3.2859 5.1969 13.5718 0.2783 3.6812 0.6178 2.3658 18.8881 0.3124 0.3901 36.9762 10.2551 5.0600 1.7725 13.3741 57.1892 6.1221 35.4552 14.7036 11.8197 1.7241 14.5942 3.8287 29.0007 6.6264 3.8593 0.8979 2.0562 5.1318 2.6761 29.6514 4.8012 11.7633 18.9848 10.8391 244.6192 121.7820 0.9538 27.3151 10.1924 26.6098 56.8479 24.7902 24.2723 8.6900 15.9925 47.3057 36.9147 3.2087</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                             dictRef="cc:moi.eigenvectors"
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               <property>
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