<?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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000154209</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-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="5.3533" y3="1.3965" z3="0.3191"/>
                  <atom elementType="C" id="a2" x3="4.0303" y3="0.9812" z3="0.6034"/>
                  <atom elementType="C"
                        id="a3"
                        x3="4.2941"
                        y3="2.0000"
                        z3="-0.4351"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.7755"
                        y3="-0.4605"
                        z3="0.1710"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.3226"
                        y3="-0.7559"
                        z3="0.0095"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.5823"
                        y3="-1.2308"
                        z3="1.0922"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.7039"
                        y3="-0.5571"
                        z3="-1.2248"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.3716"
                        y3="-1.3036"
                        z3="-0.2908"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.8481"
                        y3="-1.6028"
                        z3="-0.4550"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.2235"
                        y3="-1.5071"
                        z3="0.9408"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.3449"
                        y3="-0.8333"
                        z3="-1.3762"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.7369"
                        y3="-0.4410"
                        z3="-0.1641"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.0918"
                        y3="0.4388"
                        z3="-1.1868"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.2137"
                        y3="-0.2342"
                        z3="1.1304"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.9233"
                        y3="1.5253"
                        z3="-0.9150"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.0452"
                        y3="0.8523"
                        z3="1.4021"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.3999"
                        y3="1.7321"
                        z3="0.3793"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.5945"
                        y3="1.2625"
                        z3="1.5504"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.2085"
                        y3="1.7312"
                        z3="-1.4798"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.0504"
                        y3="3.0314"
                        z3="-0.2144"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.2105"
                        y3="-1.1281"
                        z3="0.9258"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.3085"
                        y3="-0.6881"
                        z3="-0.7619"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.0521"
                        y3="-1.3881"
                        z3="2.0597"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.2689"
                        y3="-0.1870"
                        z3="-2.0761"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.1217"
                        y3="-2.4530"
                        z3="0.1854"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.0347"
                        y3="-1.9712"
                        z3="-1.4735"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-0.3442"
                        y3="-1.8765"
                        z3="1.7897"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.1277"
                        y3="-0.6757"
                        z3="-2.3411"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.7285"
                        y3="0.2895"
                        z3="-2.2001"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.9460"
                        y3="-0.9120"
                        z3="1.9367"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.1997"
                        y3="2.2103"
                        z3="-1.7112"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-4.4166"
                        y3="1.0133"
                        z3="2.4098"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.0473"
                        y3="2.5779"
                        z3="0.5910"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
               </bondArray>
               <formula concise="C 16 H 16 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.17059999999992</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/C16H16O/c1-2-4-13(5-3-1)10-14-6-8-15(9-7-14)11-16-12-17-16/h1-9,16H,10-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,13,14,10,11,6,7,9,4,3,12,8,5,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:33OCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s5;s5;;s8;s6s8;s7s8;s9;s12;s12;s13;s14;s15s16;s2;s3;s3;s4;s4;s6;s7;s9;s9;s10;s11;s13;s14;s15;s16;s17;/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-1656.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=000154209.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000154209</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">2 3 3 4 18 19 20 5 21 22 6 7 10 23 11 24 9 10 11 12 25 26 27 28 13 14 15 29 16 30 17 31 17 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.4155 1.4335 1.4785 1.5266 1.0798 1.0821 1.0825 1.4914 1.0976 1.0983 1.3949 1.3949 1.3948 1.087 1.395 1.0867 1.5154 1.3829 1.383 1.4914 1.099 1.099 1.086 1.0859 1.395 1.3949 1.3949 1.0868 1.3949 1.0868 1.3947 1.0861 1.395 1.086 1.086</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="58">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 3 3 4 1 1 2 2 19 2 2 2 5 5 21 4 4 6 5 5 10 5 5 11 9 9 10 8 8 8 12 12 25 6 6 8 7 7 8 9 9 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">4 18 4 18 18 19 20 19 20 20 5 21 22 21 22 22 6 7 7 10 23 23 11 24 24 10 11 11 12 25 26 25 26 26 8 27 27 8 28 28 13 14 14 15 29 29 16 30 30 17 31 31 17 32 32 16 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">112.0984 118.4868 118.7892 120.566 115.2837 117.5036 117.3991 119.5264 118.2391 114.5624 112.3544 108.2702 110.8126 109.8828 109.8618 105.4122 120.0261 119.9788 119.9952 120.0122 120.7137 119.2739 119.9933 120.7378 119.2689 119.1251 119.1354 121.7394 113.9347 109.3998 109.3912 109.9142 109.919 103.7936 119.1256 119.4572 121.4172 119.1342 119.4503 121.4155 119.9949 120.0123 119.9928 120.0039 120.7894 119.2066 119.9993 120.7852 119.2154 120.0018 120.0083 119.9899 120.0008 120.0062 119.9931 120.0014 120.0078 119.9908</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="79">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">4 4 18 18 1 1 1 3 3 3 18 18 18 2 2 21 21 22 22 4 4 7 7 4 4 6 6 5 5 23 23 5 5 24 24 10 10 10 11 11 11 9 9 11 11 9 9 10 10 8 8 25 25 26 26 9 9 14 14 9 9 13 13 12 12 29 29 12 12 30 30 13 13 31 31 14 14 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">19 20 19 20 5 21 22 5 21 22 5 21 22 6 7 6 7 6 7 10 23 10 23 11 24 11 24 8 27 8 27 8 28 8 28 12 25 26 12 25 26 6 27 6 27 7 28 7 28 13 14 13 14 13 14 15 29 15 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">5.8615 153.6897 -147.0774 0.7508 -159.7243 78.7406 -36.4037 -93.6128 144.8521 29.7079 60.7148 -60.8203 -175.9645 -89.9954 90.0019 30.6142 -149.3884 146.1532 -33.8494 -179.9941 0.1172 0.0085 -179.8801 -179.9994 -0.0376 -0.002 179.9597 -0.005 179.9979 179.8853 -0.1118 -0.008 -179.9772 -179.9703 0.0606 89.9938 -33.4691 -146.5437 -89.9568 146.5804 33.5058 -179.9544 0.0426 -0.0052 179.9918 179.9609 -0.0705 0.0117 179.9803 89.9984 -90.0205 -146.8182 33.1628 -33.1774 146.8037 179.986 0.0354 0.0049 -179.9456 -179.985 -0.0301 -0.004 179.9509 0.0007 -179.9969 179.9521 -0.0455 -0.0027 179.989 -179.9583 0.0334 -0.0073 -179.9961 179.9902 0.0014 0.0083 179.9971 -179.9834 0.0054</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">182</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">198</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9045 NPrTT= 46158 LenC2= 8031 LenP2D= 26458.</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= 202 RedAO= T EigKep= 7.07D-04 NBF= 202</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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 24 out of a maximum of 182</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="93">0.00014 0.00202 0.00287 0.00421 0.01569 0.01645 0.01702 0.02048 0.02127 0.02138 0.02155 0.02157 0.02158 0.02160 0.02162 0.02168 0.02175 0.02208 0.02230 0.02261 0.02309 0.02336 0.02453 0.03277 0.04270 0.04699 0.05289 0.05525 0.06222 0.09173 0.10361 0.11891 0.12423 0.13342 0.13547 0.15604 0.15682 0.15974 0.15986 0.15989 0.16001 0.16002 0.16008 0.16025 0.16027 0.16130 0.19286 0.20720 0.21941 0.21993 0.22000 0.22385 0.22670 0.23173 0.23597 0.24376 0.24756 0.25526 0.27819 0.29555 0.31220 0.32386 0.33152 0.33625 0.33798 0.33946 0.34019 0.34169 0.35078 0.35172 0.35192 0.35210 0.35237 0.35270 0.35276 0.35284 0.35354 0.35454 0.35738 0.35984 0.36427 0.42253 0.42388 0.42514 0.43381 0.45411 0.45915 0.46442 0.46502 0.46660 0.46902 0.48271 0.52505</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.34033431D-09.</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">0.00265066 0.00000314 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000196 0.00000000 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="172">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="172">2.85925 2.85828 2.82814 2.88294 2.07753 2.07502 2.07294 2.88068 2.09122 2.08876 2.67799 2.68151 2.67022 2.07387 2.66503 2.07351 2.88809 2.67685 2.68168 2.88841 2.09442 2.09460 2.07368 2.07219 2.67809 2.68261 2.67319 2.07399 2.66758 2.07270 2.67026 2.07121 2.67472 2.07142 2.07079 2.02651 1.97364 2.12953 2.05295 2.01370 2.00030 2.00640 2.07781 2.09280 2.01945 1.94632 1.88924 1.89384 1.92710 1.93638 1.86853 2.10894 2.11315 2.06056 2.11026 2.08498 2.08789 2.11251 2.08263 2.08802 2.11060 2.11067 2.06145 2.00895 1.89281 1.90551 1.90644 1.89376 1.84985 2.11172 2.08763 2.08382 2.10986 2.09197 2.08134 2.10725 2.10751 2.06809 2.11044 2.08352 2.08923 2.10825 2.08252 2.09240 2.09588 2.09191 2.09540 2.09853 2.09169 2.09297 2.08516 2.09900 2.09902 -0.00942 2.66294 -2.69463 -0.02227 -2.90278 1.25718 -0.76486 -1.68272 2.47725 0.45521 1.01199 -1.11123 -3.13328 -1.46951 1.63640 0.63162 -2.54566 2.70037 -0.47691 3.11151 -0.04169 0.00456 3.13454 -3.11052 0.03835 -0.00366 -3.13797 -0.00083 3.13542 -3.13080 0.00545 -0.00099 3.13533 3.13330 -0.01356 2.30419 0.16323 -1.84484 -0.87072 -3.01168 1.26344 3.10538 -0.03089 -0.00381 -3.14008 -3.10448 0.04235 0.00471 -3.13165 2.26401 -0.90589 -1.88554 1.22775 0.12354 -3.04636 3.10912 -0.03078 -0.00480 3.13849 -3.10757 0.04014 0.00634 -3.12914 0.00028 3.14103 3.14017 -0.00227 -0.00339 3.13875 3.13206 -0.00900 0.00278 -3.14127 -3.13796 0.00117 -0.00124 -3.14038 3.13981 0.00067</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="172">-0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="172">-0.00005 0.00009 0.00003 0.00006 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00002 -0.00002 -0.00005 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00009 0.00009 -0.00012 0.00010 0.00000 -0.00003 -0.00006 -0.00006 0.00002 0.00008 0.00006 0.00004 -0.00012 -0.00003 0.00005 0.00000 0.00003 -0.00005 0.00001 -0.00001 -0.00006 0.00007 0.00001 -0.00001 0.00000 -0.00008 0.00005 0.00002 0.00003 -0.00006 -0.00004 0.00008 0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00001 0.00014 0.00006 0.00018 0.00009 0.00006 0.00011 0.00006 0.00003 0.00008 0.00004 0.00001 0.00005 -0.00436 -0.00445 -0.00429 -0.00438 -0.00428 -0.00437 -0.00008 0.00006 0.00000 0.00015 0.00006 0.00004 -0.00003 -0.00004 0.00003 0.00002 -0.00012 -0.00013 0.00002 -0.00002 0.00003 0.00000 0.00197 0.00189 0.00198 0.00187 0.00179 0.00189 -0.00013 -0.00012 -0.00004 -0.00003 0.00011 0.00014 0.00001 0.00005 -0.00100 -0.00091 -0.00100 -0.00090 -0.00099 -0.00089 0.00013 0.00015 0.00004 0.00006 -0.00015 -0.00014 -0.00006 -0.00004 0.00003 -0.00003 0.00001 -0.00005 0.00002 0.00001 0.00000 -0.00001 -0.00007 -0.00004 -0.00001 0.00001 0.00005 0.00002 0.00005 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="172">-0.00004 0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00000 0.00000 -0.00003 -0.00002 0.00001 -0.00001 -0.00002 0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00004 -0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00006 -0.00004 0.00001 0.00003 -0.00006 -0.00006 -0.00007 -0.00003 -0.00003 -0.00004 -0.00010 -0.00009 -0.00011 -0.00043 -0.00044 -0.00045 -0.00045 -0.00045 -0.00045 0.00004 0.00000 0.00005 0.00000 -0.00003 0.00001 -0.00003 0.00001 -0.00004 -0.00002 0.00001 0.00003 0.00000 0.00002 -0.00004 -0.00002 0.00034 0.00034 0.00034 0.00028 0.00027 0.00028 -0.00005 -0.00007 0.00001 -0.00001 0.00007 0.00005 0.00001 -0.00001 0.00012 0.00010 0.00014 0.00012 0.00013 0.00011 -0.00002 -0.00003 0.00000 -0.00002 0.00005 0.00002 0.00004 0.00001 -0.00006 0.00004 -0.00005 0.00005 -0.00001 -0.00003 0.00002 0.00000 0.00009 0.00006 -0.00001 -0.00005 -0.00006 -0.00002 -0.00004 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="172">-0.00009 0.00010 0.00003 0.00004 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00004 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00006 0.00001 -0.00001 -0.00005 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00012 -0.00012 0.00010 -0.00002 -0.00005 -0.00005 -0.00007 0.00000 0.00012 0.00007 0.00002 -0.00010 -0.00003 0.00003 0.00001 0.00008 -0.00009 0.00001 0.00000 -0.00006 0.00006 0.00001 0.00000 0.00000 -0.00010 0.00007 0.00002 0.00005 -0.00005 -0.00006 0.00007 0.00001 -0.00003 -0.00001 0.00002 -0.00001 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00010 0.00007 0.00022 0.00003 0.00000 0.00004 0.00002 0.00000 0.00003 -0.00006 -0.00009 -0.00005 -0.00479 -0.00488 -0.00473 -0.00483 -0.00473 -0.00482 -0.00004 0.00006 0.00005 0.00015 0.00003 0.00005 -0.00006 -0.00003 -0.00001 0.00000 -0.00011 -0.00010 0.00002 0.00001 0.00000 -0.00002 0.00231 0.00223 0.00232 0.00215 0.00207 0.00216 -0.00018 -0.00019 -0.00003 -0.00003 0.00018 0.00019 0.00002 0.00003 -0.00089 -0.00081 -0.00086 -0.00078 -0.00085 -0.00078 0.00011 0.00012 0.00003 0.00004 -0.00010 -0.00011 -0.00002 -0.00003 -0.00003 0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00003 0.00000 0.00002 0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="172">2.85916 2.85838 2.82817 2.88298 2.07753 2.07500 2.07293 2.88068 2.09120 2.08880 2.67799 2.68151 2.67023 2.07386 2.66502 2.07351 2.88815 2.67686 2.68167 2.88836 2.09442 2.09461 2.07368 2.07218 2.67810 2.68262 2.67319 2.07399 2.66758 2.07270 2.67027 2.07121 2.67471 2.07142 2.07079 2.02644 1.97376 2.12941 2.05305 2.01368 2.00025 2.00635 2.07774 2.09280 2.01957 1.94639 1.88926 1.89374 1.92707 1.93641 1.86853 2.10902 2.11306 2.06057 2.11025 2.08493 2.08795 2.11251 2.08263 2.08802 2.11051 2.11074 2.06147 2.00901 1.89276 1.90545 1.90651 1.89377 1.84982 2.11171 2.08766 2.08381 2.10984 2.09199 2.08134 2.10727 2.10749 2.06808 2.11045 2.08350 2.08923 2.10825 2.08253 2.09239 2.09588 2.09192 2.09539 2.09853 2.09168 2.09298 2.08516 2.09899 2.09903 -0.00947 2.66304 -2.69456 -0.02206 -2.90276 1.25718 -0.76483 -1.68269 2.47725 0.45524 1.01193 -1.11132 -3.13333 -1.47430 1.63151 0.62689 -2.55048 2.69565 -0.48173 3.11147 -0.04163 0.00461 3.13469 -3.11049 0.03841 -0.00371 -3.13800 -0.00085 3.13542 -3.13091 0.00535 -0.00097 3.13534 3.13329 -0.01358 2.30650 0.16546 -1.84251 -0.86857 -3.00961 1.26560 3.10520 -0.03108 -0.00384 -3.14011 -3.10430 0.04254 0.00473 -3.13161 2.26312 -0.90670 -1.88640 1.22697 0.12268 -3.04714 3.10923 -0.03066 -0.00476 3.13854 -3.10767 0.04003 0.00632 -3.12917 0.00025 3.14104 3.14013 -0.00226 -0.00338 3.13873 3.13208 -0.00900 0.00280 -3.14125 -3.13799 0.00114 -0.00125 -3.14039 3.13982 0.00069</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">0.000022 0.000003 0.011503 0.002651</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 NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.566138e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed on the basis of negligible forces.</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="35">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 11 12 12 13 13 14 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">2 3 3 4 18 19 20 5 21 22 6 7 10 23 11 24 9 10 11 12 25 26 27 28 13 14 15 29 16 30 17 31 17 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.513 1.5125 1.4966 1.5256 1.0994 1.0981 1.097 1.5244 1.1066 1.1053 1.4171 1.419 1.413 1.0974 1.4103 1.0973 1.5283 1.4165 1.4191 1.5285 1.1083 1.1084 1.0973 1.0966 1.4172 1.4196 1.4146 1.0975 1.4116 1.0968 1.413 1.096 1.4154 1.0961 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">1 1 3 3 4 1 1 2 2 19 2 2 2 5 5 21 4 4 6 5 5 10 5 5 11 9 9 10 8 8 8 12 12 25 6 6 8 7 7 8 9 9 13 12 12 15 12 12 16 13 13 17 14 14 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">4 18 4 18 18 19 20 19 20 20 5 21 22 21 22 22 6 7 7 10 23 23 11 24 24 10 11 11 12 25 26 25 26 26 8 27 27 8 28 28 13 14 14 15 29 29 16 30 30 17 31 31 17 32 32 16 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">116.1103 113.0811 122.013 117.6252 115.3767 114.6088 114.9584 119.0499 119.9083 115.7062 111.5158 108.2454 108.5092 110.4147 110.9463 107.0586 120.8336 121.0746 118.0614 120.9088 119.4608 119.6271 121.0379 119.326 119.6348 120.9286 120.9326 118.1123 115.1046 108.4499 109.1779 109.2312 108.5042 105.9887 120.9927 119.6127 119.394 120.8861 119.8613 119.2519 120.7364 120.7514 118.4929 120.9195 119.3767 119.7038 120.7935 119.3196 119.8859 120.0851 119.8576 120.0573 120.2369 119.8448 119.9183 119.4711 120.2636 120.2651</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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">4 4 18 18 1 1 1 3 3 3 18 18 18 2 2 21 21 22 22 4 4 7 7 4 4 6 6 5 5 23 23 5 5 24 24 10 10 10 11 11 11 9 9 11 11 9 9 10 10 8 8 25 25 26 26 9 9 14 14 9 9 13 13 12 12 29 29 12 12 30 30 13 13 31 31 14 14 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="78">2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="78">3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="78">19 20 19 20 5 21 22 5 21 22 5 21 22 6 7 6 7 6 7 10 23 10 23 11 24 11 24 8 27 8 27 8 28 8 28 12 25 26 12 25 26 6 27 6 27 7 28 7 28 13 14 13 14 13 14 15 29 15 29 16 30 16 30 17 31 17 31 17 32 17 32 16 33 16 33 15 33 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="78">-0.5397 152.5749 -154.3908 -1.2762 -166.3173 72.0312 -43.8235 -96.4125 141.9361 26.0814 57.9825 -63.6689 -179.5236 -84.1965 93.7587 36.1893 -145.8555 154.72 -27.3248 178.2764 -2.3886 0.2611 179.5961 -178.2198 2.1974 -0.2095 -179.7923 -0.0478 179.6463 -179.3818 0.3124 -0.0569 179.6414 179.5247 -0.777 132.0202 9.3526 -105.7013 -49.8888 -172.5565 72.3897 177.9251 -1.7697 -0.2184 -179.9132 -177.8734 2.4265 0.27 -179.4301 129.718 -51.9037 -108.0335 70.3448 7.0782 -174.5435 178.1395 -1.7634 -0.2748 179.8223 -178.0506 2.2997 0.3635 -179.2863 0.0162 179.9676 179.9187 -0.1299 -0.1942 179.8368 179.4536 -0.5154 0.1592 -179.9814 -179.7921 0.0673 -0.0711 -179.9305 179.8979</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </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="5.3533" y3="1.3965" z3="0.3191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a2" x3="4.0303" y3="0.9812" z3="0.6034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="4.2941"
                                 y3="2.0000"
                                 z3="-0.4351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.7755"
                                 y3="-0.4605"
                                 z3="0.1710">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.3226"
                                 y3="-0.7559"
                                 z3="0.0095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.5823"
                                 y3="-1.2308"
                                 z3="1.0922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.7039"
                                 y3="-0.5571"
                                 z3="-1.2248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.3716"
                                 y3="-1.3036"
                                 z3="-0.2908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.8481"
                                 y3="-1.6028"
                                 z3="-0.4550">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.2235"
                                 y3="-1.5071"
                                 z3="0.9408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.3449"
                                 y3="-0.8333"
                                 z3="-1.3762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.7369"
                                 y3="-0.4410"
                                 z3="-0.1641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.0918"
                                 y3="0.4388"
                                 z3="-1.1868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.2137"
                                 y3="-0.2342"
                                 z3="1.1304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.9233"
                                 y3="1.5253"
                                 z3="-0.9150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.0452"
                                 y3="0.8523"
                                 z3="1.4021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.3999"
                                 y3="1.7321"
                                 z3="0.3793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.5945"
                                 y3="1.2625"
                                 z3="1.5504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.2085"
                                 y3="1.7312"
                                 z3="-1.4798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.0504"
                                 y3="3.0314"
                                 z3="-0.2144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.2105"
                                 y3="-1.1281"
                                 z3="0.9258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.3085"
                                 y3="-0.6881"
                                 z3="-0.7619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.0521"
                                 y3="-1.3881"
                                 z3="2.0597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.2689"
                                 y3="-0.1870"
                                 z3="-2.0761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.1217"
                                 y3="-2.4530"
                                 z3="0.1854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.0347"
                                 y3="-1.9712"
                                 z3="-1.4735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.3442"
                                 y3="-1.8765"
                                 z3="1.7897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.1277"
                                 y3="-0.6757"
                                 z3="-2.3411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.7285"
                                 y3="0.2895"
                                 z3="-2.2001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.9460"
                                 y3="-0.9120"
                                 z3="1.9367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.1997"
                                 y3="2.2103"
                                 z3="-1.7112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.4166"
                                 y3="1.0133"
                                 z3="2.4098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.0473"
                                 y3="2.5779"
                                 z3="0.5910">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 16 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.17059999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H16O/c1-2-4-13(5-3-1)10-14-6-8-15(9-7-14)11-16-12-17-16/h1-9,16H,10-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,13,14,10,11,6,7,9,4,3,12,8,5,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:33OCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s5;s5;;s8;s6s8;s7s8;s9;s12;s12;s13;s14;s15s16;s2;s3;s3;s4;s4;s6;s7;s9;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 1.415496 0.000000 1.433504 1.478522 0.000000 2.441277 1.526562 2.586574 0.000000 3.730123 2.507284 3.417523 1.491396 0.000000 4.660561 3.335352 4.486042 2.500420 1.394924 0.000000 4.417952 3.334789 3.724449 2.499823 1.394922 2.416019 0.000000 6.359009 5.039507 5.718684 4.257055 2.765659 2.394935 2.395270 0.000000 7.839336 6.507907 7.120898 5.772487 4.281091 3.781515 3.781902 1.515432 0.000000 5.927247 4.560395 5.546407 3.782151 2.416163 1.394848 2.789966 1.382894 2.499789 0.000000 5.738477 4.559978 4.950701 3.781775 2.416082 2.789653 1.395023 1.382985 2.499998 2.416037 0.000000 8.310308 6.957493 7.447609 6.521045 5.072262 4.567008 4.567195 2.520868 1.491431 3.334868 3.334753 0.000000 8.631607 7.363649 7.586430 7.057774 5.672228 5.461558 4.898163 3.352352 2.500090 4.393680 3.669471 1.394961 0.000000 8.758475 7.364133 7.988085 7.058369 5.672672 4.898600 5.462053 3.352754 2.500284 3.670227 4.393814 1.394932 2.416031 0.000000 9.359215 8.115500 8.245078 8.024607 6.713408 6.475845 6.008140 4.583326 3.781939 5.462178 4.898289 2.416140 1.394901 2.789809 0.000000 9.476331 8.115925 8.616057 8.025111 6.713756 6.008669 6.476045 4.583574 3.782008 4.899119 5.461975 2.416041 2.789688 1.394882 2.415935 0.000000 9.759158 8.466543 8.736169 8.466880 7.177667 6.713696 6.713416 5.088390 4.281273 5.673053 5.672406 2.789842 2.415868 2.416104 1.394678 1.394984 0.000000 2.151147 1.079750 2.230596 2.214551 2.840078 3.236579 3.819299 5.069994 6.469426 4.405217 4.849460 6.777024 7.271682 6.983416 7.916096 7.652142 8.093357 0.000000 2.158387 2.221256 1.082118 2.777801 3.458367 4.720758 3.402112 5.621481 6.989147 5.676805 4.638405 7.395140 7.419604 8.109562 8.153991 8.786431 8.806861 3.127105 0.000000 2.157561 2.207379 1.082536 3.523843 4.168821 5.095593 4.405032 6.192911 7.505065 6.047945 5.478724 7.624141 7.660167 8.077115 8.144880 8.538167 8.570194 2.539955 1.821195 0.000000 2.836844 2.141392 3.412338 1.097560 2.131268 2.635464 3.351741 4.744108 6.232061 4.005001 4.508766 7.065858 7.761562 7.480619 8.751444 8.503260 9.089466 2.546478 3.736644 4.315916 0.000000 2.570161 2.174397 2.707930 1.098268 2.131538 3.341314 2.648656 4.743850 6.231740 4.500797 4.013549 7.075032 7.497659 7.769834 8.525556 8.765845 9.110211 3.108274 2.525548 3.768428 1.746864 0.000000 4.656351 3.412868 4.767579 2.719878 2.162445 1.086974 3.405840 3.377323 4.645576 2.147062 3.876563 5.364402 6.351144 5.470259 7.283004 6.529081 7.361229 3.108708 5.187307 5.356931 2.451942 3.680050 0.000000 4.214022 3.412762 3.402541 2.719210 2.162466 3.405740 1.086697 3.377326 4.645659 3.876598 2.146937 5.364540 5.469880 6.351596 6.528665 7.283260 7.361034 4.124290 2.792331 4.122835 3.696875 2.477537 4.312132 0.000000 8.409052 7.058014 7.834330 6.224727 4.760556 4.004457 4.496478 2.147263 1.099004 2.639189 3.338583 2.132783 3.344628 2.647369 4.503722 4.013131 4.768947 6.952921 7.768645 8.266396 6.511552 6.734963 4.697618 5.433830 0.000000 8.314888 7.057932 7.543369 6.224550 4.760494 4.495965 4.004830 2.147177 1.099036 3.338218 2.639466 2.132868 2.647217 3.344773 4.013009 4.503703 4.768802 7.161612 7.258468 7.977455 6.743143 6.510676 5.433732 4.697603 1.729639 0.000000 6.733253 5.358172 6.441336 4.647276 3.396569 2.148217 3.875918 2.158112 2.715751 1.085988 3.403828 3.406319 4.665777 3.371329 5.630062 4.614541 5.608915 5.042216 6.665749 6.885957 4.695926 5.437883 2.460424 4.962571 2.462851 3.676307 0.000000 6.435219 5.357645 5.508586 4.646711 3.396428 3.875537 2.148244 2.158119 2.716001 3.403738 1.085919 3.406220 3.370520 4.665794 4.613539 5.629666 5.608009 5.723213 5.033650 5.976785 5.449521 4.708917 4.962467 2.460233 3.676688 2.463270 4.307238 0.000000 8.537406 7.349792 7.440292 6.963234 5.611489 5.633254 4.616721 3.426131 2.720529 4.669832 3.374208 2.163099 1.086763 3.406158 2.146213 3.876376 3.395287 7.415747 7.121748 7.577236 7.741483 7.248689 6.619243 5.021597 3.685122 2.473878 5.127860 2.777706 0.000000 8.764941 7.350555 8.156239 6.964202 5.612184 4.617393 5.634058 3.426754 2.720812 3.375158 4.670281 2.163082 3.406196 1.086828 3.876563 2.146344 3.395671 6.903319 8.357383 8.314280 7.230775 7.743406 5.022231 6.619922 2.474107 3.685354 2.778711 5.128180 4.313238 0.000000 9.800214 8.637185 8.591699 8.618565 7.368823 7.289153 6.538163 5.386964 4.652719 6.357426 5.479883 3.400396 2.154217 3.875883 1.086074 3.400099 2.153821 8.502112 8.425017 8.424890 9.424975 9.038327 8.139605 6.908182 5.446241 4.714729 6.619903 5.030602 2.468385 4.962630 0.000000 9.998441 8.637953 9.216470 8.619444 7.369418 6.539026 7.289513 5.387327 4.652768 5.480958 6.357327 3.400197 3.875652 2.154087 3.399968 1.085964 2.154039 8.060918 9.488768 9.091163 9.011920 9.438316 6.908934 8.140020 4.714844 5.446164 5.031889 6.619549 4.962333 2.468455 4.296801 0.000000 10.471013 9.216964 9.415339 9.340775 8.109734 7.662179 7.661857 6.140504 5.367239 6.677643 6.676974 3.875807 3.400044 3.400139 2.153922 2.154016 1.085966 8.793829 9.522339 9.144533 9.977644 10.001404 8.263638 8.263466 5.833832 5.833715 6.587694 6.586774 4.289971 4.290195 2.480661 2.480683 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9706248 0.1996950 0.1890550</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-9.90713 -9.89997 -9.89994 -9.89975 -9.89941 -9.89868 -9.89849 -9.89822 -9.89765 -9.89762 -9.89682 -9.89579 -1.01439 -0.79762 -0.78430 -0.73407 -0.69948 -0.68269 -0.67785 -0.65465 -0.60862 -0.59819 -0.55962 -0.55061 -0.54537 -0.52948 -0.51833 -0.46840 -0.46143 -0.44470 -0.42895 -0.42264 -0.40990 -0.40556 -0.40445 -0.38168 -0.38058 -0.37527 -0.37477 -0.35392 -0.34941 -0.34161 -0.32437 -0.32084 -0.31918 -0.30324 -0.30116 -0.29531 -0.29040 -0.25943 -0.23070 -0.22629 -0.22557 -0.21710 -0.20680</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="142">-0.04133 -0.03756 -0.02916 -0.02078 0.05520 0.07133 0.07933 0.08895 0.09719 0.10318 0.10965 0.11560 0.11830 0.12682 0.13005 0.13572 0.14243 0.14864 0.15488 0.15946 0.16102 0.16406 0.17162 0.18363 0.19235 0.19545 0.20673 0.21461 0.22471 0.23272 0.23805 0.24214 0.25460 0.26885 0.27737 0.28406 0.28981 0.29364 0.29817 0.30271 0.30673 0.31443 0.32324 0.32818 0.33337 0.34238 0.34745 0.35322 0.36533 0.37149 0.37231 0.37629 0.37992 0.38377 0.38850 0.39723 0.40212 0.40432 0.40941 0.41735 0.42271 0.42844 0.43346 0.44005 0.44511 0.45667 0.46198 0.47756 0.48572 0.49869 0.50828 0.51107 0.52673 0.54796 0.56857 0.58231 0.61679 0.61917 0.62984 0.65193 0.65921 0.66405 0.67243 0.68745 0.69790 0.71335 0.71812 0.75948 0.77197 0.77683 0.81848 0.82333 0.85363 0.87808 0.88300 0.88749 0.90242 0.92027 0.93409 0.95900 0.97126 0.99366 1.00633 1.01383 1.03267 1.04001 1.04729 1.09117 1.09291 1.11734 1.12747 1.14848 1.15578 1.16768 1.20223 1.21780 1.25705 1.27594 1.32804 1.35953 1.37760 1.38734 1.48839 1.52394 1.64960 22.27709 22.36848 22.44552 22.52849 22.56248 22.56286 22.58550 22.60569 22.63927 22.66858 22.68643 22.69705 22.69826 22.74046 22.79694 22.83026 41.50550</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="202">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="202">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="202">-18.77076 -9.95133 -9.94158 -9.90807 -9.90736 -9.90713 -9.89997 -9.89994 -9.89975 -9.89941 -9.89868 -9.89849 -9.89822 -9.89765 -9.89762 -9.89682 -9.89579 -1.01439 -0.79762 -0.78430 -0.73407 -0.69948 -0.68269 -0.67785 -0.65465 -0.60862 -0.59819 -0.55962 -0.55061 -0.54537 -0.52948 -0.51833 -0.46840 -0.46143 -0.44470 -0.42895 -0.42264 -0.40990 -0.40556 -0.40445 -0.38168 -0.38058 -0.37527 -0.37477 -0.35392 -0.34941 -0.34161 -0.32437 -0.32084 -0.31918 -0.30324 -0.30116 -0.29531 -0.29040 -0.25943 -0.23070 -0.22629 -0.22557 -0.21710 -0.20680 -0.04133 -0.03756 -0.02916 -0.02078 0.05520 0.07133 0.07933 0.08895 0.09719 0.10318 0.10965 0.11560 0.11830 0.12682 0.13005 0.13572 0.14243 0.14864 0.15488 0.15946 0.16102 0.16406 0.17162 0.18363 0.19235 0.19545 0.20673 0.21461 0.22471 0.23272 0.23805 0.24214 0.25460 0.26885 0.27737 0.28406 0.28981 0.29364 0.29817 0.30271 0.30673 0.31443 0.32324 0.32818 0.33337 0.34238 0.34745 0.35322 0.36533 0.37149 0.37231 0.37629 0.37992 0.38377 0.38850 0.39723 0.40212 0.40432 0.40941 0.41735 0.42271 0.42844 0.43346 0.44005 0.44511 0.45667 0.46198 0.47756 0.48572 0.49869 0.50828 0.51107 0.52673 0.54796 0.56857 0.58231 0.61679 0.61917 0.62984 0.65193 0.65921 0.66405 0.67243 0.68745 0.69790 0.71335 0.71812 0.75948 0.77197 0.77683 0.81848 0.82333 0.85363 0.87808 0.88300 0.88749 0.90242 0.92027 0.93409 0.95900 0.97126 0.99366 1.00633 1.01383 1.03267 1.04001 1.04729 1.09117 1.09291 1.11734 1.12747 1.14848 1.15578 1.16768 1.20223 1.21780 1.25705 1.27594 1.32804 1.35953 1.37760 1.38734 1.48839 1.52394 1.64960 22.27709 22.36848 22.44552 22.52849 22.56248 22.56286 22.58550 22.60569 22.63927 22.66858 22.68643 22.69705 22.69826 22.74046 22.79694 22.83026 41.50550</array>
                     <matrix cols="202"
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="202">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="202">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.0703 -0.0809 -0.3470</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1007</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-119.0373 -97.6770 -88.9121</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.6717 -3.5138 -3.9357</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.1619 4.1985 12.9634 -4.6717 -3.5138 -3.9357</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-141.1068 15.8806 0.9342 -14.7823 -8.3822 -7.0907 -5.3119 -1.0338 2.3920 -6.7946</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7378.0102 -994.3881 -591.1450 -377.5482 -149.0416 16.1231 -3.3955 -0.0511 -2.7945 -1143.6749 -1042.4937 -265.3392 -38.4966 1.7310 -9.4183</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="5.617563"
                                 y3="1.2347"
                                 z3="0.751258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="4.242536"
                                 y3="0.612111"
                                 z3="0.856131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="4.375151"
                                 y3="2.058375"
                                 z3="0.494877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.90698"
                                 y3="-0.453492"
                                 z3="-0.182767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.415244"
                                 y3="-0.766815"
                                 z3="-0.200563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.857606"
                                 y3="-1.69752"
                                 z3="0.711082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.538582"
                                 y3="-0.105364"
                                 z3="-1.099165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.404158"
                                 y3="-1.304972"
                                 z3="-0.180457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.898044"
                                 y3="-1.626836"
                                 z3="-0.201442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.469644"
                                 y3="-1.962298"
                                 z3="0.720064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="C"
                                 id="a11"
                                 x3="0.153146"
                                 y3="-0.368688"
                                 z3="-1.089624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.823693"
                                 y3="-0.410571"
                                 z3="-0.189916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.872034"
                                 y3="-0.289216"
                                 z3="-1.135785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.674235"
                                 y3="0.606069"
                                 z3="0.789527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.755174"
                                 y3="0.815386"
                                 z3="-1.104301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.554165"
                                 y3="1.709273"
                                 z3="0.826122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.600096"
                                 y3="1.818475"
                                 z3="-0.12122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.957216"
                                 y3="0.368916"
                                 z3="1.889615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.235399"
                                 y3="2.361637"
                                 z3="-0.551171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.168807"
                                 y3="2.830869"
                                 z3="1.245866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.48983"
                                 y3="-1.363899"
                                 z3="0.054005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.2480"
                                 y3="-0.098412"
                                 z3="-1.172396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.515499"
                                 y3="-2.227151"
                                 z3="1.411836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.94866"
                                 y3="0.616852"
                                 z3="-1.816245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.130403"
                                 y3="-2.270706"
                                 z3="0.67023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.12698"
                                 y3="-2.234643"
                                 z3="-1.099629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.06132"
                                 y3="-2.691441"
                                 z3="1.431247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.507522"
                                 y3="0.157916"
                                 z3="-1.788655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.999038"
                                 y3="-1.065392"
                                 z3="-1.901256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.860198"
                                 y3="0.531789"
                                 z3="1.52086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.559699"
                                 y3="0.89205"
                                 z3="-1.844676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.426107"
                                 y3="2.484046"
                                 z3="1.590887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.282735"
                                 y3="2.675252"
                                 z3="-0.093942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 16 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.17059999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H16O/c1-2-4-13(5-3-1)10-14-6-8-15(9-7-14)11-16-12-17-16/h1-9,16H,10-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,13,14,10,11,6,7,9,4,3,12,8,5,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:33OCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s5;s5;;s8;s6s8;s7s8;s9;s12;s12;s13;s14;s15s16;s2;s3;s3;s4;s4;s6;s7;s9;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 1.513048 0.000000 1.512534 1.496586 0.000000 2.578467 1.525588 2.643457 0.000000 3.894467 2.521317 3.508073 1.524390 0.000000 4.768312 3.323150 4.526756 2.558613 1.417133 0.000000 4.675246 3.413110 3.907539 2.563257 1.418992 2.431816 0.000000 6.601451 5.132396 5.883025 4.394421 2.870374 2.462623 2.461163 0.000000 8.098172 6.621033 7.308805 5.922448 4.398192 3.865567 3.864089 1.528310 0.000000 6.059937 4.569552 5.609769 3.860942 2.462131 1.413020 2.810770 1.416526 2.562744 0.000000 5.984944 4.633685 5.121192 3.862751 2.462929 2.813098 1.410271 1.419084 2.564993 2.432022 0.000000 8.651446 7.216071 7.641203 6.730813 5.251045 4.937873 4.466467 2.579571 1.528483 3.752597 3.110112 0.000000 9.794677 8.403949 8.728477 7.838896 6.374371 6.182477 5.413863 3.737723 2.561027 5.009346 4.026229 1.417186 0.000000 8.315681 6.917094 7.203461 6.736498 5.363570 5.084315 4.671309 3.121889 2.563271 4.060210 3.532059 1.419578 2.437844 0.000000 10.545738 9.211047 9.352284 8.802964 7.398310 7.303367 6.360752 4.927549 3.865591 6.192137 5.049144 2.463674 1.414593 2.821472 0.000000 9.184302 7.873576 7.943906 7.833523 6.543617 6.395837 5.738964 4.474529 3.863709 5.448185 4.661776 2.461638 2.818524 1.411621 2.442947 0.000000 10.271444 8.977898 8.999566 8.805450 7.476965 7.399788 6.506989 5.231187 4.379234 6.379989 5.321165 2.851135 2.449853 2.451189 1.413041 1.415399 0.000000 2.191390 1.099382 2.230299 2.230168 2.834856 3.172926 3.873957 5.109666 6.529902 4.354947 4.887829 7.135319 8.419225 6.726261 9.223265 7.703792 8.909112 0.000000 2.208323 2.245304 1.098051 2.858065 3.636359 4.870722 3.695838 5.925111 7.324572 5.873105 4.940587 7.592524 8.549811 7.254139 9.139324 7.937242 8.862610 3.163189 0.000000 2.211626 2.253934 1.096955 3.591181 4.255641 5.112138 4.586799 6.328633 7.666324 6.077395 5.640675 7.839863 8.947755 7.210077 9.445787 7.815271 8.932386 2.553507 1.858483 0.000000 2.917303 2.146900 3.452460 1.106624 2.173758 2.733433 3.409337 4.899956 6.398385 4.118691 4.594035 7.379427 8.514184 7.466298 9.568754 8.645600 9.632495 2.579882 3.782935 4.372605 0.000000 2.711703 2.149371 2.729047 1.105325 2.179500 3.437822 2.710416 4.907373 6.407238 4.618599 4.104599 7.146436 8.122358 7.229300 9.049685 8.254427 9.114177 3.111087 2.537306 3.799336 1.778763 0.000000 4.695058 3.369403 4.760762 2.761312 2.177720 1.097446 3.429500 3.451117 4.737342 2.175826 3.910485 5.862810 7.144686 5.945397 8.273491 7.258051 8.327607 3.007721 5.279056 5.323959 2.546938 3.769794 0.000000 4.520471 3.521858 3.647895 2.765665 2.177766 3.428117 1.097253 3.450357 4.736968 3.907987 2.173278 5.145473 5.929963 5.306724 6.744454 6.201336 6.870459 4.222461 3.142270 4.382631 3.725420 2.492611 4.339374 0.000000 8.504435 6.997110 7.816261 6.362379 4.866505 4.029197 4.613125 2.153191 1.108319 2.618749 3.453890 2.163470 3.197072 2.930157 4.422934 4.229850 4.842228 6.746378 7.967049 8.126345 6.710404 6.985568 4.704921 5.582052 0.000000 8.685624 7.245670 7.952997 6.357814 4.857430 4.409546 4.239124 2.162702 1.108413 3.182438 2.946330 2.154118 2.613658 3.455147 4.026177 4.615176 4.847819 7.261649 7.868066 8.414137 6.772831 6.723775 5.278269 5.025475 1.770229 0.000000 6.837310 5.359737 6.484341 4.733134 3.450789 2.175583 3.908079 2.176363 2.763723 1.097342 3.429053 4.019183 5.275568 4.332279 6.474987 5.727494 6.669205 4.975329 6.847373 6.884892 4.823989 5.570552 2.497786 5.005303 2.357926 3.376781 0.000000 6.717685 5.455661 5.715485 4.737143 3.452495 3.909624 2.175145 2.176471 2.763718 3.426928 1.096558 2.871200 3.456314 3.397427 4.352373 4.304160 4.720906 5.788617 5.374296 6.182318 5.539391 4.802132 5.007030 2.498843 3.818123 2.970141 4.337071 0.000000 10.237445 8.851031 9.253455 8.113738 6.642629 6.443926 5.677169 3.992707 2.760211 5.257840 4.287747 2.176905 1.097508 3.433540 2.178119 3.916027 3.441872 8.929162 9.020710 9.581176 8.716252 8.335462 7.400369 6.181609 3.399576 2.348267 5.498738 3.701330 0.000000 7.550052 6.139355 6.500976 6.093723 4.788431 4.409946 4.338457 2.896242 2.761778 3.505696 3.417461 2.177870 3.432098 1.096823 3.918263 2.176845 3.443694 5.831365 6.693128 6.458351 6.787353 6.705287 5.174008 5.064673 2.941183 3.819853 3.753594 3.594774 4.340103 0.000000 11.479872 10.171358 10.273026 9.705175 8.309913 8.261609 7.206679 5.846035 4.738430 7.146899 5.898827 3.452649 2.178561 3.917488 1.096035 3.438486 2.179312 10.236712 9.988833 10.390106 10.473172 9.880483 9.248951 7.513454 5.299796 4.702644 7.427579 5.105544 2.504084 5.014272 0.000000 9.168087 7.927931 7.889364 8.096243 6.920894 6.795379 6.212051 5.160086 4.737803 5.975381 5.304177 3.451517 3.914661 2.175842 3.437279 1.096147 2.180033 7.686123 7.956260 7.610654 8.934806 8.555510 7.584861 6.631975 5.013395 5.585037 6.242860 5.034911 5.012167 2.503654 4.346235 0.000000 11.027514 9.792343 9.695464 9.708130 8.433153 8.411520 7.434559 6.296839 5.475003 7.433663 6.309181 3.946949 3.444356 3.444751 2.181341 2.183481 1.095814 9.727815 9.534269 9.547301 10.575428 9.984548 9.333455 7.713392 5.914699 5.922607 7.725705 5.657888 4.348181 4.349228 2.514277 2.514414 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0295177 0.1875762 0.1713746</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= 194 194 194 194 194 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9045 NPrTT= 46158 LenC2= 7945 LenP2D= 26083.</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= 202 RedAO= T EigKep= 7.40D-04 NBF= 202</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-693.255835886012</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.359223934011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.103388047999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.511676007109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.152452073098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.511946997581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000270990472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.518999984932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007052987351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.519066356229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066371297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.519096152996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029796766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.519098452470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002299474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.519202821877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104369407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.519203123729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000301852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.519203075305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000048424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.519203221911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000146606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.519203224300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.519203224380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.519203224444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.519203224446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-693.519203224</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.911803178753e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.752110273939e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.297755425200e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=214522820.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143452 IEndB=      143452 NGot=   939524096 MDV=   729183889</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   729183889 LenY=   729142644</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=  20503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-8.14511751e-01 -3.18230150e-02 -1.36519368e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="33">8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.072673530 0.009383149 0.014650862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032440242 -0.036595202 -0.007467567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028056266 0.019209017 -0.016677895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003927511 -0.001213844 0.006025421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012019315 -0.000402933 0.001931187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003296274 -0.001629845 0.010352737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002535779 0.003820159 -0.010254927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037808028 -0.009554557 -0.004496092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002141014 -0.019430462 -0.005564649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009652850 -0.001076019 0.015693123</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011831109 0.007123804 -0.012760934</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004115466 -0.008415840 -0.002246921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000997950 0.005147740 -0.008384349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002015772 -0.000054386 0.009703154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002050206 0.007230191 -0.008588630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003172733 0.001738609 0.010716128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008097771 0.010740020 0.002902293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003227998 0.005329308 0.011883816</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001192599 -0.003932197 -0.010222747</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001233038 0.011188339 0.001907300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003399817 -0.002689516 0.005472179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004585721 0.005327540 -0.003867000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005354942 -0.001101561 0.004804578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005759034 0.001691116 -0.004191477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000413135 -0.002398742 0.005986203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000201969 0.001209084 -0.006305779</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005358209 -0.002816273 0.003593606</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004953940 -0.000290862 -0.005089451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002842170 -0.002838561 -0.005679775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002371537 -0.005479349 0.003470630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002004614 0.004367893 -0.004933966</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002609966 0.001123444 0.006343417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004262741 0.005290735 0.001295524</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.072673530</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012049144</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-693.540717706729</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.540751551326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033844597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.540751538507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000012819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.540751655504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000116996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.540751681422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.540751684084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.540751684083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.540751684102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.540751684133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-693.540751684</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.899036744223e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.706346218654e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.275668074591e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=214522820.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143452 IEndB=      143452 NGot=   939524096 MDV=   729183889</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   729183889 LenY=   729142644</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=  20503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="202">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202</array>
                     <array dataType="xsd:string" dictRef="x:label" size="202">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.899036744223D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT5237S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 05:42:50 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.252483 -0.025854 -0.374272 -0.635738 0.526495 -0.433757 -0.425915 0.526074 -0.764455 -0.401710 -0.405881 0.529778 -0.399331 -0.399446 -0.237240 -0.237256 -0.246623 0.254934 0.210706 0.217953 0.226772 0.218339 0.239620 0.233971 0.218183 0.218068 0.233989 0.233792 0.230472 0.230715 0.228832 0.228951 0.232316</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
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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">17  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">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="202">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="202">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="202">1.13276 0.85893 0.97891 0.96436 0.93241 1.02527 1.34315 0.29105 0.29277 0.48237 1.17447 0.81406 0.76747 0.50728 0.72215 0.87825 0.94646 0.06736 -0.02453 0.14769 1.17441 0.81425 0.76407 0.60726 0.73462 0.88988 0.96977 0.10043 0.09649 0.21184 1.17424 0.81415 0.72445 0.70440 0.87892 0.90854 0.90412 0.12716 0.19013 0.18277 1.17441 0.81402 0.75434 0.40745 0.89175 0.83501 0.84931 -0.15520 -0.01448 -0.04356 1.17439 0.81402 0.74987 0.56153 0.92228 0.83822 0.85212 0.12072 0.17297 0.18954 1.17439 0.81402 0.75126 0.55865 0.91929 0.83747 0.85482 0.07665 0.22494 0.19524 1.17442 0.81400 0.75554 0.40429 0.89273 0.83541 0.84599 -0.12655 -0.02514 -0.07426 1.17422 0.81410 0.71877 0.73396 0.86594 0.88996 0.93876 0.10838 0.16590 0.29845 1.17439 0.81402 0.74999 0.56380 0.91795 0.84024 0.85421 0.10910 0.22762 0.20740 1.17438 0.81399 0.75035 0.56357 0.92454 0.83814 0.85190 0.08509 0.17249 0.20255 1.17443 0.81400 0.75686 0.39188 0.85212 0.86288 0.85691 -0.01117 -0.09868 -0.09983 1.17440 0.81406 0.75161 0.55646 0.85825 0.88682 0.86576 0.13977 0.19005 0.21317 1.17439 0.81403 0.75150 0.55523 0.87432 0.87556 0.86338 0.18469 0.07655 0.20757 1.17442 0.81415 0.75547 0.52147 0.86632 0.87182 0.86431 0.17724 0.03458 0.14123 1.17442 0.81415 0.75583 0.52262 0.85369 0.88549 0.86394 0.06227 0.13962 0.15231 1.17442 0.81417 0.75470 0.53574 0.86318 0.88752 0.85196 0.14268 0.14825 0.07645 0.51696 0.23991 0.51373 0.27367 0.51397 0.26606 0.51028 0.26056 0.51070 0.27643 0.51612 0.25103 0.51634 0.25530 0.51052 0.26416 0.51042 0.26392 0.51647 0.25193 0.51497 0.24347 0.51653 0.25189 0.51528 0.24513 0.51627 0.25856 0.51623 0.25927 0.51595 0.25601</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">-0.301975 -0.000665 -0.363011 -0.608888 0.486945 -0.395668 -0.406724 0.503578 -0.708453 -0.458738 -0.377001 0.500606 -0.450351 -0.377203 -0.221009 -0.224341 -0.249064 0.243136 0.212601 0.219969 0.229156 0.212863 0.232859 0.228355 0.225325 0.225655 0.231603 0.241556 0.231573 0.239593 0.225168 0.224501 0.228049</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.02049163e+00 -6.31478848e-02 -8.48883674e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.5938 -0.1605 -0.2158</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6077</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-120.3448 -93.6952 -95.6270</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.1763 0.8730 -1.6526</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.1225 9.5271 7.5954 -4.1763 0.8730 -1.6526</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-202.6085 11.5548 6.7075 -8.1004 -15.9477 -46.3428 -3.2397 1.0400 15.8683 -17.2132</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8034.2662 -1083.4748 -503.0079 -339.2550 -292.1417 64.6928 -35.7344 -249.3272 -37.8607 -1220.1551 -1173.6102 -250.3429 -47.2787 -90.5822 27.9994</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">-693.5407517</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.556E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.347E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-12.7301446,7.0831818,5.6469627,-3.1050059,0.649083,-1.2286494</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H16O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0204916 -0.0631479 -0.0848884</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="5.61756307"
                        y3="1.23469959"
                        z3="0.75125828">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000002595 -0.000027103 0.000004128</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000032723 0.000010046 0.000007360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000027722 0.000027403 -0.000009267</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000005591 0.000002793 -0.000000727</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000647 0.000001384 -0.000005800</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000002634 -0.000004374 -0.000002733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000008819 0.000001396 0.000001280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000007877 0.000010787 -0.000011105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000007722 -0.000001979 -0.000002024</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000689 -0.000005968 -0.000004021</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000010578 -0.000001843 0.000002800</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000212 0.000000013 -0.000001020</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000000386 0.000003176 -0.000000328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001357 -0.000004138 0.000001813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000000585 0.000004635 0.000000804</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000046 -0.000000824 0.000005198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000256 0.000000794 0.000007092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000005015 -0.000008696 -0.000001792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000003411 -0.000007053 0.000006405</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000005254 -0.000010317 0.000008864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000002569 -0.000000215 -0.000004552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000001020 0.000001908 -0.000004280</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000000109 -0.000002897 -0.000006341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000001359 0.000004842 0.000001143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000001528 -0.000000917 -0.000004607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000907 0.000001905 -0.000002613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000000124 -0.000003718 -0.000007315</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001386 0.000004706 0.000000699</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000001351 0.000004929 -0.000000797</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000157 -0.000002816 0.000002126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000791 0.000004772 0.000004341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000700 -0.000003540 0.000007126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000506 0.000000911 0.000008142</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="4.24253569"
                        y3="0.61211132"
                        z3="0.85613102"/>
                  <atom elementType="C"
                        id="a3"
                        x3="4.37515113"
                        y3="2.05837506"
                        z3="0.4948772"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.90697952"
                        y3="-0.45349203"
                        z3="-0.18276718"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.41524357"
                        y3="-0.7668153"
                        z3="-0.20056308"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.85760612"
                        y3="-1.69751975"
                        z3="0.71108205"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.53858214"
                        y3="-0.10536444"
                        z3="-1.09916545"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.40415844"
                        y3="-1.30497189"
                        z3="-0.18045661"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.89804447"
                        y3="-1.6268364"
                        z3="-0.20144172"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.46964404"
                        y3="-1.96229762"
                        z3="0.72006442"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.15314606"
                        y3="-0.36868835"
                        z3="-1.08962386"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.82369254"
                        y3="-0.41057097"
                        z3="-0.18991554"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.87203418"
                        y3="-0.28921599"
                        z3="-1.13578511"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.67423507"
                        y3="0.60606902"
                        z3="0.78952694"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.75517373"
                        y3="0.81538625"
                        z3="-1.10430131"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.55416451"
                        y3="1.70927311"
                        z3="0.82612208"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.60009589"
                        y3="1.81847487"
                        z3="-0.12121955"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.95721632"
                        y3="0.36891609"
                        z3="1.88961525"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.23539881"
                        y3="2.36163726"
                        z3="-0.55117129"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.16880714"
                        y3="2.83086946"
                        z3="1.24586646"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.48983035"
                        y3="-1.36389908"
                        z3="0.05400497"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.2480002"
                        y3="-0.09841176"
                        z3="-1.17239601"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.51549887"
                        y3="-2.2271508"
                        z3="1.41183633"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.94865994"
                        y3="0.61685166"
                        z3="-1.8162453"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.13040346"
                        y3="-2.27070617"
                        z3="0.67022983"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.1269797"
                        y3="-2.23464309"
                        z3="-1.09962866"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.0613198"
                        y3="-2.691441"
                        z3="1.43124709"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.50752243"
                        y3="0.15791578"
                        z3="-1.78865499"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.99903843"
                        y3="-1.06539157"
                        z3="-1.9012558"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.86019828"
                        y3="0.53178862"
                        z3="1.52085997"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.55969898"
                        y3="0.89204972"
                        z3="-1.84467558"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.42610746"
                        y3="2.48404594"
                        z3="1.59088726"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.28273519"
                        y3="2.67525247"
                        z3="-0.09394211"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.17059999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H16O/c1-2-4-13(5-3-1)10-14-6-8-15(9-7-14)11-16-12-17-16/h1-9,16H,10-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,13,14,10,11,6,7,9,4,3,12,8,5,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:33OCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s5;s5;;s8;s6s8;s7s8;s9;s12;s12;s13;s14;s15s16;s2;s3;s3;s4;s4;s6;s7;s9;s9;s10;s11;s13;s14;s15;s16;s17;/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-KIMIK2120</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000154209</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-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">93</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H16O)]</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="5.61756"
                        y3="1.2347"
                        z3="0.75126"/>
                  <atom elementType="C"
                        id="a2"
                        x3="4.24254"
                        y3="0.61211"
                        z3="0.85613"/>
                  <atom elementType="C"
                        id="a3"
                        x3="4.37515"
                        y3="2.05837"
                        z3="0.49488"/>
                  <atom elementType="C"
                        id="a4"
                        x3="3.90698"
                        y3="-0.45349"
                        z3="-0.18277"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.41524"
                        y3="-0.76682"
                        z3="-0.20056"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.85761"
                        y3="-1.69752"
                        z3="0.71108"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.53858"
                        y3="-0.10536"
                        z3="-1.09916"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.40416"
                        y3="-1.30497"
                        z3="-0.18046"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.89804"
                        y3="-1.62684"
                        z3="-0.20144"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.46964"
                        y3="-1.9623"
                        z3="0.72006"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.15315"
                        y3="-0.36869"
                        z3="-1.08962"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.82369"
                        y3="-0.41057"
                        z3="-0.18992"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.87203"
                        y3="-0.28922"
                        z3="-1.13579"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.67424"
                        y3="0.60607"
                        z3="0.78953"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.75517"
                        y3="0.81539"
                        z3="-1.1043"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.55417"
                        y3="1.70927"
                        z3="0.82612"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.6001"
                        y3="1.81848"
                        z3="-0.12122"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.95722"
                        y3="0.36892"
                        z3="1.88962"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.2354"
                        y3="2.36164"
                        z3="-0.55117"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.16881"
                        y3="2.83087"
                        z3="1.24587"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.48983"
                        y3="-1.3639"
                        z3="0.05401"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.2480"
                        y3="-0.09841"
                        z3="-1.1724"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.5155"
                        y3="-2.22715"
                        z3="1.41184"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.94866"
                        y3="0.61685"
                        z3="-1.81625"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.1304"
                        y3="-2.27071"
                        z3="0.67023"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.12698"
                        y3="-2.23464"
                        z3="-1.09963"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.06132"
                        y3="-2.69144"
                        z3="1.43125"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.50752"
                        y3="0.15792"
                        z3="-1.78866"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.99904"
                        y3="-1.06539"
                        z3="-1.90126"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.8602"
                        y3="0.53179"
                        z3="1.52086"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.5597"
                        y3="0.89205"
                        z3="-1.84468"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.42611"
                        y3="2.48405"
                        z3="1.59089"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.28273"
                        y3="2.67525"
                        z3="-0.09394"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
               </bondArray>
               <formula concise="C 16 H 16 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.17059999999992</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/C16H16O/c1-2-4-13(5-3-1)10-14-6-8-15(9-7-14)11-16-12-17-16/h1-9,16H,10-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,13,14,10,11,6,7,9,4,3,12,8,5,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:33OCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s5;s5;;s8;s6s8;s7s8;s9;s12;s12;s13;s14;s15s16;s2;s3;s3;s4;s4;s6;s7;s9;s9;s10;s11;s13;s14;s15;s16;s17;/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-20090.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=000154209-Freq.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 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">000154209</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="33">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="33">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000132 0.000037 0.084080 0.030126</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.312562e-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">1047.2337239421</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">202</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">472</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">202</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">60</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">60</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">33</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">33</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="5.617563"
                                 y3="1.2347"
                                 z3="0.751258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="4.242536"
                                 y3="0.612111"
                                 z3="0.856131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="4.375151"
                                 y3="2.058375"
                                 z3="0.494877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.90698"
                                 y3="-0.453492"
                                 z3="-0.182767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.415244"
                                 y3="-0.766815"
                                 z3="-0.200563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.857606"
                                 y3="-1.69752"
                                 z3="0.711082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.538582"
                                 y3="-0.105364"
                                 z3="-1.099165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.404158"
                                 y3="-1.304972"
                                 z3="-0.180457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.898044"
                                 y3="-1.626836"
                                 z3="-0.201442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.469644"
                                 y3="-1.962298"
                                 z3="0.720064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.153146"
                                 y3="-0.368688"
                                 z3="-1.089624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.823693"
                                 y3="-0.410571"
                                 z3="-0.189916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.872034"
                                 y3="-0.289216"
                                 z3="-1.135785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.674235"
                                 y3="0.606069"
                                 z3="0.789527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.755174"
                                 y3="0.815386"
                                 z3="-1.104301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.554165"
                                 y3="1.709273"
                                 z3="0.826122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.600096"
                                 y3="1.818475"
                                 z3="-0.12122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.957216"
                                 y3="0.368916"
                                 z3="1.889615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.235399"
                                 y3="2.361637"
                                 z3="-0.551171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.168807"
                                 y3="2.830869"
                                 z3="1.245866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.48983"
                                 y3="-1.363899"
                                 z3="0.054005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.2480"
                                 y3="-0.098412"
                                 z3="-1.172396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.515499"
                                 y3="-2.227151"
                                 z3="1.411836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.94866"
                                 y3="0.616852"
                                 z3="-1.816245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.130403"
                                 y3="-2.270706"
                                 z3="0.67023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.12698"
                                 y3="-2.234643"
                                 z3="-1.099629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.06132"
                                 y3="-2.691441"
                                 z3="1.431247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.507522"
                                 y3="0.157916"
                                 z3="-1.788655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.999038"
                                 y3="-1.065392"
                                 z3="-1.901256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.860198"
                                 y3="0.531789"
                                 z3="1.52086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.559699"
                                 y3="0.89205"
                                 z3="-1.844676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.426107"
                                 y3="2.484046"
                                 z3="1.590887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.282735"
                                 y3="2.675252"
                                 z3="-0.093942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 16 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.17059999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H16O/c1-2-4-13(5-3-1)10-14-6-8-15(9-7-14)11-16-12-17-16/h1-9,16H,10-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,13,14,10,11,6,7,9,4,3,12,8,5,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:33OCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s5;s5;;s8;s6s8;s7s8;s9;s12;s12;s13;s14;s15s16;s2;s3;s3;s4;s4;s6;s7;s9;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="561">0.000000 1.513048 0.000000 1.512534 1.496586 0.000000 2.578466 1.525587 2.643456 0.000000 3.894467 2.521316 3.508072 1.524390 0.000000 4.768313 3.323150 4.526757 2.558614 1.417134 0.000000 4.675246 3.413110 3.907539 2.563257 1.418992 2.431816 0.000000 6.601451 5.132396 5.883024 4.394421 2.870374 2.462623 2.461163 0.000000 8.098171 6.621032 7.308804 5.922448 4.398192 3.865566 3.864089 1.528310 0.000000 6.059937 4.569552 5.609769 3.860943 2.462132 1.413020 2.810770 1.416526 2.562744 0.000000 5.984944 4.633685 5.121192 3.862752 2.462930 2.813098 1.410271 1.419084 2.564992 2.432023 0.000000 8.651447 7.216071 7.641203 6.730814 5.251046 4.937874 4.466467 2.579572 1.528483 3.752598 3.110112 0.000000 9.794677 8.403949 8.728477 7.838896 6.374371 6.182476 5.413863 3.737723 2.561027 5.009346 4.026229 1.417185 0.000000 8.315681 6.917094 7.203461 6.736499 5.363570 5.084315 4.671308 3.121890 2.563271 4.060211 3.532059 1.419579 2.437844 0.000000 10.545738 9.211048 9.352285 8.802965 7.398310 7.303367 6.360752 4.927550 3.865591 6.192137 5.049144 2.463674 1.414593 2.821472 0.000000 9.184303 7.873577 7.943906 7.833524 6.543618 6.395838 5.738964 4.474530 3.863709 5.448185 4.661776 2.461638 2.818524 1.411621 2.442947 0.000000 10.271444 8.977899 8.999566 8.805451 7.476966 7.399788 6.506989 5.231188 4.379234 6.379990 5.321165 2.851135 2.449853 2.451189 1.413041 1.415399 0.000000 2.191390 1.099382 2.230299 2.230167 2.834856 3.172926 3.873956 5.109666 6.529902 4.354947 4.887829 7.135319 8.419224 6.726260 9.223264 7.703792 8.909111 0.000000 2.208322 2.245304 1.098050 2.858064 3.636358 4.870723 3.695837 5.925111 7.324572 5.873105 4.940587 7.592524 8.549811 7.254139 9.139324 7.937243 8.862610 3.163188 0.000000 2.211625 2.253934 1.096955 3.591180 4.255640 5.112138 4.586798 6.328632 7.666323 6.077395 5.640675 7.839863 8.947755 7.210077 9.445787 7.815271 8.932386 2.553507 1.858482 0.000000 2.917304 2.146899 3.452460 1.106624 2.173757 2.733433 3.409337 4.899955 6.398384 4.118690 4.594035 7.379428 8.514183 7.466297 9.568754 8.645600 9.632495 2.579882 3.782934 4.372604 0.000000 2.711703 2.149371 2.729047 1.105324 2.179499 3.437822 2.710416 4.907372 6.407237 4.618598 4.104599 7.146436 8.122358 7.229300 9.049685 8.254428 9.114177 3.111087 2.537306 3.799335 1.778763 0.000000 4.695059 3.369403 4.760762 2.761312 2.177720 1.097446 3.429500 3.451117 4.737342 2.175826 3.910486 5.862810 7.144686 5.945397 8.273492 7.258052 8.327607 3.007721 5.279056 5.323959 2.546938 3.769794 0.000000 4.520471 3.521858 3.647894 2.765665 2.177766 3.428118 1.097253 3.450357 4.736967 3.907988 2.173278 5.145473 5.929963 5.306724 6.744455 6.201336 6.870459 4.222460 3.142270 4.382630 3.725420 2.492611 4.339374 0.000000 8.504435 6.997110 7.816260 6.362379 4.866505 4.029197 4.613124 2.153191 1.108319 2.618748 3.453890 2.163470 3.197072 2.930157 4.422934 4.229850 4.842229 6.746377 7.967048 8.126344 6.710404 6.985568 4.704921 5.582052 0.000000 8.685624 7.245670 7.952997 6.357815 4.857431 4.409547 4.239124 2.162702 1.108414 3.182438 2.946330 2.154118 2.613658 3.455147 4.026177 4.615176 4.847819 7.261649 7.868066 8.414136 6.772831 6.723775 5.278269 5.025475 1.770230 0.000000 6.837310 5.359737 6.484341 4.733134 3.450789 2.175583 3.908079 2.176363 2.763723 1.097342 3.429053 4.019184 5.275567 4.332279 6.474987 5.727494 6.669205 4.975328 6.847373 6.884891 4.823988 5.570552 2.497786 5.005303 2.357926 3.376782 0.000000 6.717685 5.455661 5.715484 4.737143 3.452495 3.909624 2.175145 2.176471 2.763718 3.426927 1.096557 2.871200 3.456314 3.397427 4.352373 4.304161 4.720906 5.788616 5.374296 6.182317 5.539390 4.802132 5.007029 2.498842 3.818123 2.970141 4.337071 0.000000 10.237444 8.851031 9.253454 8.113738 6.642629 6.443925 5.677168 3.992707 2.760211 5.257840 4.287747 2.176904 1.097509 3.433540 2.178120 3.916027 3.441873 8.929161 9.020710 9.581175 8.716251 8.335462 7.400369 6.181608 3.399576 2.348266 5.498738 3.701330 0.000000 7.550052 6.139355 6.500976 6.093723 4.788431 4.409946 4.338456 2.896243 2.761778 3.505696 3.417461 2.177870 3.432098 1.096823 3.918263 2.176845 3.443694 5.831365 6.693128 6.458351 6.787352 6.705286 5.174008 5.064672 2.941183 3.819854 3.753595 3.594774 4.340104 0.000000 11.479872 10.171359 10.273026 9.705176 8.309913 8.261609 7.206678 5.846036 4.738430 7.146899 5.898827 3.452648 2.178561 3.917488 1.096035 3.438485 2.179312 10.236712 9.988833 10.390106 10.473172 9.880483 9.248952 7.513454 5.299797 4.702644 7.427579 5.105544 2.504085 5.014272 0.000000 9.168086 7.927931 7.889364 8.096243 6.920894 6.795379 6.212050 5.160087 4.737802 5.975381 5.304176 3.451517 3.914661 2.175842 3.437279 1.096147 2.180033 7.686122 7.956260 7.610653 8.934805 8.555509 7.584861 6.631974 5.013395 5.585037 6.242860 5.034910 5.012167 2.503654 4.346235 0.000000 11.027513 9.792343 9.695463 9.708130 8.433153 8.411520 7.434559 6.296839 5.475002 7.433663 6.309180 3.946948 3.444355 3.444751 2.181341 2.183481 1.095813 9.727815 9.534269 9.547301 10.575427 9.984547 9.333455 7.713392 5.914698 5.922606 7.725705 5.657888 4.348181 4.349227 2.514277 2.514414 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H16O</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="-5.555021"
                                 y3="1.27519"
                                 z3="-0.11643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-4.198826"
                                 y3="0.675921"
                                 z3="-0.417975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-4.289251"
                                 y3="2.065783"
                                 z3="0.129637">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.780781"
                                 y3="-0.508751"
                                 z3="0.447592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.295434"
                                 y3="-0.815853"
                                 z3="0.295288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.826365"
                                 y3="-1.624268"
                                 z3="-0.769938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.338771"
                                 y3="-0.267223"
                                 z3="1.188227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.507551"
                                 y3="-1.336015"
                                 z3="-0.039006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.99526"
                                 y3="-1.651978"
                                 z3="-0.189404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.446403"
                                 y3="-1.880302"
                                 z3="-0.933584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.038635"
                                 y3="-0.521755"
                                 z3="1.024431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.924701"
                                 y3="-0.439924"
                                 z3="-0.131737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.052796"
                                 y3="-0.432391"
                                 z3="0.726027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.69691"
                                 y3="0.68955"
                                 z3="-0.960954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.937371"
                                 y3="0.671159"
                                 z3="0.753894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.57783"
                                 y3="1.792333"
                                 z3="-0.93803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.703569"
                                 y3="1.787615"
                                 z3="-0.080101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.006962"
                                 y3="0.563708"
                                 z3="-1.494654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.056175"
                                 y3="2.237758"
                                 z3="1.188795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.144262"
                                 y3="2.926141"
                                 z3="-0.535248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.388426"
                                 y3="-1.385178"
                                 z3="0.152197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.031204"
                                 y3="-0.280309"
                                 z3="1.499659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.54684"
                                 y3="-2.065708"
                                 z3="-1.470249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.679362"
                                 y3="0.358994"
                                 z3="2.022382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.1458"
                                 y3="-2.182028"
                                 z3="-1.151047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.297914"
                                 y3="-2.365388"
                                 z3="0.603078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.10709"
                                 y3="-2.51413"
                                 z3="-1.762612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.761702"
                                 y3="-0.083094"
                                 z3="1.72242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.241107"
                                 y3="-1.296852"
                                 z3="1.375466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.821357"
                                 y3="0.703111"
                                 z3="-1.621442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.804259"
                                 y3="0.658807"
                                 z3="1.42445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.388521"
                                 y3="2.655311"
                                 z3="-1.586852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="5.38708"
                                 y3="2.643921"
                                 z3="-0.061104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a23" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a24" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a27" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 16 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.17059999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H16O/c1-2-4-13(5-3-1)10-14-6-8-15(9-7-14)11-16-12-17-16/h1-9,16H,10-12H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,13,14,10,11,6,7,9,4,3,12,8,5,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:33OCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s5;s5;;s8;s6s8;s7s8;s9;s12;s12;s13;s14;s15s16;s2;s3;s3;s4;s4;s6;s7;s9;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0295177 0.1875762 0.1713746</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= 9045 NPrTT= 46158 LenC2= 7945 LenP2D= 26083.</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= 202 RedAO= T EigKep= 7.40D-04 NBF= 202</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 202 1.00D-06 EigRej= -1.00D+00 NBFU= 202</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= 196 196 196 196 196 MxSgAt= 33 MxSgA2= 33.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-693.308249448830</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.397140761729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.088891312899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.521819498127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124678736398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.374818923070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.147000575057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.523387996874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.148569073804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.540777719391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017389722517</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.540822604231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044884840</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.540826257239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003653008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.540767070873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000059186366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.540766973535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000097338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.540767376230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000402694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.540767450829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000074599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.540767460552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.540767461019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.540767461038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.540767461031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-693.540767461</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.899035892064e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.706345909815e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.275667829205e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=214523560.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      144192 IEndB=      144192 NGot=  2818572288 MDV=  2608231341</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2608231341 LenY=  2608190096</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=  20503 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    33.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     34 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 2818571752 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=214389139.</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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 0 Test12= 8.52D-15 1.00D-09 XBig12= 3.57D+02 7.91D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 99 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 1 Test12= 8.52D-15 1.00D-09 XBig12= 8.83D+01 1.33D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 2 Test12= 8.52D-15 1.00D-09 XBig12= 3.24D-01 1.08D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">99 vectors produced by pass 3 Test12= 8.52D-15 1.00D-09 XBig12= 1.13D-04 1.02D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 4 Test12= 8.52D-15 1.00D-09 XBig12= 2.20D-08 1.11D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 8.52D-15 1.00D-09 XBig12= 1.37D-12 9.57D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.52D-15 1.00D-09 XBig12= 8.81D-16 2.48D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 463 with 102 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 168.14 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">222.102 7.979 153.121 16.892 6.391 129.208</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">364.758 17.096 283.769 48.813 23.231 257.601</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">PT1407.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 05:46:05 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.76850 -9.95628 -9.94671 -9.91874 -9.91726 -9.91669 -9.90866 -9.90829 -9.90767 -9.90719 -9.90709 -9.90706 -9.90652 -9.90588 -9.90508 -9.90475 -9.90308 -0.95614 -0.78746 -0.77563 -0.72901 -0.69599 -0.67642 -0.67362 -0.65560 -0.61194 -0.59646 -0.55383 -0.54677 -0.54211 -0.52748 -0.51327 -0.46347 -0.45363 -0.44095 -0.42280 -0.41245 -0.41141 -0.40829 -0.39792 -0.37542 -0.37390 -0.37290 -0.36666 -0.35552 -0.34886 -0.33770 -0.32915 -0.31820 -0.31124 -0.30752 -0.29873 -0.29629 -0.29166 -0.26579 -0.22995 -0.22640 -0.22481 -0.21418 -0.20648</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="142">-0.04483 -0.04194 -0.03832 -0.03185 0.03214 0.04881 0.08137 0.08737 0.09222 0.09707 0.10090 0.10360 0.11072 0.11785 0.13027 0.13335 0.14021 0.14374 0.14789 0.15048 0.15503 0.15717 0.16530 0.16819 0.17738 0.18763 0.19459 0.20464 0.21479 0.22179 0.23068 0.23839 0.24305 0.25683 0.26563 0.26854 0.27347 0.28467 0.29361 0.30048 0.30727 0.31142 0.31480 0.32094 0.32650 0.33610 0.34497 0.34662 0.35260 0.35702 0.35832 0.36569 0.37082 0.37636 0.38349 0.38909 0.39555 0.39985 0.40252 0.40869 0.41166 0.41427 0.42669 0.43300 0.44197 0.44557 0.44873 0.45357 0.46740 0.47777 0.49783 0.50113 0.51819 0.53172 0.55008 0.55543 0.58620 0.59668 0.61856 0.62353 0.62797 0.64376 0.65760 0.67561 0.69963 0.71062 0.73227 0.74407 0.75525 0.78390 0.80116 0.81631 0.84301 0.86691 0.87197 0.90081 0.90437 0.91350 0.92434 0.95648 0.96881 0.98456 0.99290 1.00512 1.02057 1.03657 1.04624 1.05204 1.08940 1.10331 1.11890 1.13269 1.15668 1.17615 1.19724 1.21232 1.24810 1.25517 1.33968 1.34865 1.38571 1.41052 1.48382 1.48771 1.61874 22.28514 22.36207 22.43658 22.53328 22.54509 22.55657 22.57726 22.59223 22.63425 22.64517 22.66696 22.67457 22.69683 22.72749 22.77570 22.78717 41.48679</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="33">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="33">O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="33">-0.301947 -0.000657 -0.363079 -0.608941 0.486797 -0.395664 -0.406694 0.503509 -0.708481 -0.458739 -0.377005 0.500623 -0.450500 -0.377027 -0.221020 -0.224356 -0.249068 0.243118 0.212640 0.219989 0.229199 0.212902 0.232898 0.228378 0.225334 0.225680 0.231612 0.241603 0.231596 0.239541 0.225181 0.224516 0.228061</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.301947 0.242460 0.069549 -0.166841 0.486797 -0.162766 -0.178316 0.503509 -0.257466 -0.227127 -0.135401 0.500623 -0.218903 -0.137485 0.004161 0.000161 -0.021007</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.02361103e+00 -6.90644249e-02 -1.35666534e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.22102302e+02 7.97895188e+00 1.53121356e+02 1.68919016e+01 6.39094868e+00 1.29207583e+02</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">-2.6502 -0.0006 -0.0005 0.0005 3.8886 8.6820 21.4846 26.3953 32.3873</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="93">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="93">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="93">19.1413 26.0582 32.3788 40.2017 64.9759 86.9841 164.1604 196.0800 241.8450 292.9283 308.0197 339.9987 370.5578 402.8836 404.1844 408.1778 456.6155 498.9121 549.0181 612.2444 617.3993 638.6755 703.9165 709.7360 724.5916 747.5662 779.4805 799.0084 802.6315 828.1123 850.0325 852.8005 855.3690 877.5056 908.4536 933.6451 951.3389 966.7818 975.6720 977.0987 990.6775 995.2544 1014.1004 1018.6152 1026.6191 1045.1981 1081.2656 1105.3525 1117.7874 1129.0764 1171.1527 1186.5464 1187.5772 1192.2343 1194.8565 1196.4065 1214.3877 1222.6002 1242.2720 1288.2063 1301.3178 1321.8206 1335.6604 1378.4183 1382.8328 1390.6719 1411.8107 1440.1842 1462.1326 1464.9642 1484.0265 1485.7094 1506.4803 1582.2446 1593.9073 1613.9163 1623.6828 2971.8858 2999.0184 3018.4724 3056.2444 3061.2294 3087.9954 3109.7485 3113.7782 3114.8584 3119.2601 3132.5409 3132.9299 3141.3236 3143.5398 3161.9223 3167.0281</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">3.7873 3.7585 4.0042 3.9956 4.2234 4.7636 4.8977 4.3428 4.4989 3.3699 3.3623 4.1298 2.5427 2.5230 2.6268 2.5466 3.3660 2.9174 5.0540 3.7983 6.2493 6.5283 2.0483 3.7586 3.4004 2.0916 3.7253 2.7541 3.3306 3.4911 2.0646 1.3016 1.2486 1.2475 1.5091 1.8572 1.8582 1.4945 1.3881 1.3910 6.1321 1.3213 2.9678 1.2370 2.2110 1.7096 1.5881 1.3011 1.3347 1.3407 1.0587 1.1595 1.1412 1.1677 1.4417 2.6954 2.3443 2.1931 1.4993 1.5984 1.4876 1.2812 1.3589 4.6862 7.0131 2.1856 2.5638 2.1156 1.1442 1.1053 2.2167 1.2022 2.5975 6.6001 6.0815 6.1390 6.4255 1.0597 1.0604 1.1003 1.0984 1.0545 1.0926 1.0870 1.0871 1.0874 1.0863 1.0961 1.0913 1.0969 1.0960 1.1015 1.1186</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0008 0.0015 0.0025 0.0038 0.0105 0.0212 0.0778 0.0984 0.1550 0.1704 0.1879 0.2813 0.2057 0.2413 0.2528 0.2500 0.4135 0.4279 0.8976 0.8389 1.4035 1.5690 0.5980 1.1155 1.0519 0.6887 1.3336 1.0359 1.2642 1.4106 0.8789 0.5577 0.5382 0.5659 0.7338 0.9538 0.9909 0.8230 0.7786 0.7824 3.5459 0.7711 1.7982 0.7562 1.3730 1.1004 1.0939 0.9366 0.9826 1.0070 0.8556 0.9618 0.9482 0.9780 1.2127 2.2731 2.0369 1.9314 1.3632 1.5629 1.4842 1.3189 1.4283 5.2461 7.9014 2.4904 3.0108 2.5854 1.4412 1.3975 2.8764 1.5636 3.4732 9.7353 9.1031 9.4213 9.9807 5.5142 5.6192 5.9066 6.0449 5.8224 6.1387 6.1933 6.2100 6.2161 6.2271 6.3372 6.3108 6.3775 6.3812 6.4883 6.6106</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">0.0962 0.4305 0.6117 0.1409 4.0876 1.5887 3.2561 0.5992 1.6289 5.5035 6.4196 2.1565 0.9942 0.7891 0.3748 0.6147 10.1140 22.2946 1.0209 9.7567 0.3608 0.8058 33.1925 3.5956 53.9794 39.8218 44.3281 18.3521 14.5615 5.2621 15.9144 1.5679 0.2731 0.5496 5.7922 7.4069 4.1541 0.9638 0.0365 0.0843 0.3171 0.4247 6.2761 0.5083 8.5153 6.3068 11.7337 6.5806 5.7706 13.7439 0.2440 2.2102 0.8599 2.6333 8.7500 0.4230 0.4919 0.9995 5.6256 1.1531 1.2722 1.2072 0.5263 3.6180 0.0846 15.7440 6.5496 6.6008 16.4844 12.5788 19.5856 8.4166 32.1571 0.5607 1.0591 11.2612 0.3640 29.6621 27.2564 12.5261 3.1307 29.4912 20.2666 11.6448 9.4451 18.6748 2.6384 31.8581 15.8818 2.2440 44.7910 25.0156 32.6382</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="33">8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a23" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a24" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a27" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.17059999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H16O/c1-2-4-13(5-3-1)10-14-6-8-15(9-7-14)11-16-12-17-16/h1-9,16H,10-12H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,15,16,13,14,10,11,6,7,9,4,3,12,8,5,2,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3/rA:33OCCCC3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1s2;s2;s4;s5;s5;;s8;s6s8;s7s8;s9;s12;s12;s13;s14;s15s16;s2;s3;s3;s4;s4;s6;s7;s9;s9;s10;s11;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
