<?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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000236713</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Dec-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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.47866"
                        y3="-1.88559"
                        z3="-1.40493"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.13954"
                        y3="-0.55736"
                        z3="0.58293"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.2412"
                        y3="0.45717"
                        z3="0.35283"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.20561"
                        y3="0.03621"
                        z3="0.21665"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.40676"
                        y3="-1.85814"
                        z3="-0.19925"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.56933"
                        y3="-3.08606"
                        z3="0.67142"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.77163"
                        y3="1.14698"
                        z3="1.45437"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.61225"
                        y3="0.1546"
                        z3="-1.12012"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.72712"
                        y3="0.72867"
                        z3="-0.93423"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.05125"
                        y3="0.48881"
                        z3="1.24164"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.8314"
                        y3="-4.34127"
                        z3="-0.15032"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.78039"
                        y3="2.09573"
                        z3="1.2661"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.85401"
                        y3="0.71558"
                        z3="-1.42726"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.7365"
                        y3="1.67688"
                        z3="-1.11607"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.29192"
                        y3="1.05064"
                        z3="0.92817"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.26573"
                        y3="2.36229"
                        z3="-0.01783"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.69668"
                        y3="1.16457"
                        z3="-0.40534"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.12163"
                        y3="-0.80756"
                        z3="1.67833"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.40046"
                        y3="-2.92127"
                        z3="1.38946"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.34198"
                        y3="-3.22111"
                        z3="1.29177"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.39659"
                        y3="0.95374"
                        z3="2.45684"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.95707"
                        y3="-0.19941"
                        z3="-1.92141"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.31797"
                        y3="0.1913"
                        z3="-1.79473"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.74386"
                        y3="0.41255"
                        z3="2.28215"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.74158"
                        y3="-4.23864"
                        z3="-0.75716"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.0108"
                        y3="-4.53631"
                        z3="-0.85445"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.94714"
                        y3="-5.22297"
                        z3="0.48838"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.18754"
                        y3="2.62964"
                        z3="2.12302"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.16437"
                        y3="0.8036"
                        z3="-2.46749"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.11029"
                        y3="1.88226"
                        z3="-2.11819"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.94373"
                        y3="1.40202"
                        z3="1.72619"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.05096"
                        y3="3.10119"
                        z3="-0.16219"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.66276"
                        y3="1.60228"
                        z3="-0.64719"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" 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 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
               </bondArray>
               <formula concise="C16H16O"/>
               <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/c1-2-15(17)16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,16H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,6,16,17,12,14,13,15,7,9,8,10,3,4,5,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33O1CC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s3;s4;s3;s4;s6;s7;s8;s9;s10;s12s14;s13s15;s2;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;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-10929.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=000236713.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000236713</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="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 2 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">5 3 4 5 18 7 9 8 10 6 11 19 20 12 21 13 22 14 23 15 24 25 26 27 16 28 17 29 16 30 17 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.2081 1.5152 1.5152 1.5412 1.1238 1.4038 1.4023 1.4023 1.4038 1.514 1.523 1.1106 1.1107 1.3976 1.0876 1.3968 1.0939 1.3968 1.0939 1.3976 1.0876 1.0987 1.0987 1.0949 1.3982 1.0886 1.3986 1.0891 1.3986 1.0891 1.3982 1.0886 1.0878 1.0878</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">3 3 3 4 4 5 2 2 7 2 2 8 1 1 2 5 5 5 11 11 19 3 3 12 4 4 13 3 3 14 4 4 15 6 6 6 25 25 26 7 7 16 8 8 17 9 9 16 10 10 17 12 12 14 13 13 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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="57">4 5 18 5 18 18 7 9 9 8 10 10 2 6 6 11 19 20 19 20 20 12 21 21 13 22 22 14 23 23 15 24 24 25 26 27 26 27 27 16 28 28 17 29 29 16 30 30 17 31 31 14 32 32 15 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">110.2711 111.2221 107.9801 111.2154 107.9813 108.0322 118.9854 121.3969 119.6138 121.3964 118.9855 119.6143 122.4104 123.3041 114.2855 112.1248 109.378 109.3732 110.0197 110.0196 105.7215 120.0412 120.3753 119.5817 120.0886 119.8201 120.0901 120.0887 119.8206 120.0896 120.0409 120.3762 119.5811 111.3193 111.319 111.5398 106.339 108.0501 108.05 120.2422 119.7923 119.9655 120.259 119.7242 120.0168 120.2591 119.7237 120.0171 120.2421 119.792 119.9659 119.7547 120.1252 120.1201 119.7548 120.1196 120.1255</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="81">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="81">4 4 5 5 18 18 3 3 5 5 18 18 3 3 4 4 18 18 2 2 9 9 2 2 7 7 2 2 10 10 2 2 8 8 1 1 1 2 2 2 5 5 5 19 19 19 20 20 20 3 3 21 21 4 4 22 22 3 3 23 23 4 4 24 24 7 7 28 28 8 8 29 29 9 9 30 30 10 10 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">7 9 7 9 7 9 8 10 8 10 8 10 1 6 1 6 1 6 12 21 12 21 14 23 14 23 13 22 13 22 15 24 15 24 11 19 20 11 19 20 25 26 27 25 26 27 25 26 27 16 28 16 28 17 29 17 29 16 30 16 30 17 31 17 31 14 32 14 32 15 33 15 33 12 32 12 32 13 33 13 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">101.582 -77.6993 -134.5519 46.1668 -16.1833 164.5355 77.6733 -101.6075 -46.1966 134.5226 -164.5622 16.157 -61.657 118.3448 61.6707 -118.3274 -179.9944 0.0075 -179.454 0.0589 -0.1597 179.3532 179.5095 -0.8776 0.2327 179.8456 -179.5043 0.8846 -0.228 -179.839 179.4488 -0.0655 0.1549 -179.3594 0.0211 122.3477 -122.3021 -179.9808 -57.6541 57.696 59.2404 -59.2152 -179.9872 -62.7206 178.8238 58.0518 -178.8048 62.7396 -58.0324 -0.0039 179.887 -179.5207 0.3703 0.1416 -179.9298 179.7516 -0.3198 -0.1424 179.9298 -179.7542 0.3179 0.005 -179.8863 179.5231 -0.3682 0.0953 179.9985 -179.7955 0.1077 0.0192 179.9213 -179.9092 -0.007 -0.0221 -179.9254 179.9055 0.0023 -0.0924 -179.9946 179.7987 -0.1035</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="81">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 8374 LenP2D= 27722.</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= 7.77D-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 41 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">0.00049 0.00148 0.00258 0.00350 0.00464 0.01358 0.01542 0.01784 0.01996 0.02050 0.02064 0.02098 0.02104 0.02108 0.02114 0.02117 0.02119 0.02131 0.02154 0.02161 0.02172 0.02274 0.02536 0.02909 0.04079 0.05026 0.05579 0.05639 0.05667 0.06162 0.06433 0.09583 0.13152 0.14278 0.14894 0.15669 0.15852 0.15898 0.15967 0.15991 0.16001 0.16003 0.16010 0.16017 0.16042 0.16156 0.16363 0.17611 0.19768 0.21854 0.21970 0.21995 0.22020 0.22200 0.23441 0.23534 0.24307 0.24952 0.26416 0.28837 0.29817 0.30556 0.30824 0.31538 0.32496 0.32527 0.33821 0.33929 0.34104 0.34326 0.34797 0.34913 0.34921 0.34973 0.35003 0.35066 0.35076 0.35104 0.35360 0.38892 0.41527 0.41799 0.41942 0.43094 0.43527 0.44979 0.45629 0.45855 0.46106 0.46294 0.46964 0.48910 0.74545</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.67311715D-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">0.00236300 0.00000307 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000197 0.00000009 0.00000009</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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="172">2.37738 2.90383 2.91262 2.93443 2.09071 2.67939 2.67964 2.68130 2.68151 2.88486 2.90433 2.10013 2.09861 2.67117 2.07443 2.67052 2.06961 2.66812 2.06675 2.66863 2.07347 2.08493 2.08550 2.08697 2.67039 2.07106 2.67107 2.07105 2.67347 2.07098 2.67223 2.07099 2.07080 2.07064 1.98050 1.93903 1.87029 1.93409 1.86713 1.86653 2.08122 2.12725 2.07462 2.14104 2.06960 2.07229 2.12703 2.13507 2.02105 1.99252 1.87216 1.87663 1.93729 1.94361 1.83299 2.10883 2.08656 2.08778 2.10123 2.08854 2.09327 2.10056 2.09113 2.09148 2.10960 2.08508 2.08844 1.93420 1.93470 1.93270 1.86947 1.89652 1.89445 2.09379 2.09261 2.09679 2.10325 2.08619 2.09374 2.10265 2.08781 2.09273 2.09540 2.09161 2.09617 2.08592 2.09817 2.09910 2.08458 2.10000 2.09860 2.17210 -0.98452 -1.91809 1.20847 0.11508 -3.04154 1.47211 -1.64455 -0.72351 2.44301 -2.75222 0.41430 -0.95991 2.18965 1.25872 -1.87491 -2.99538 0.15418 3.13016 -0.01555 0.00313 3.14061 -3.12752 0.00773 -0.00090 3.13435 -3.11179 0.04795 0.00483 -3.11861 3.11017 -0.01884 -0.00749 -3.13649 -0.05702 2.09703 -2.22256 3.07656 -1.05257 0.91103 1.02611 -1.04730 3.13214 -1.09232 3.11745 1.01370 -3.12791 1.08187 -1.02188 -0.00270 3.13776 -3.14017 0.00029 0.00078 -3.13889 3.12417 -0.01550 -0.00177 3.14021 -3.13702 0.00497 0.00452 -3.13755 3.13350 -0.00857 -0.00001 3.14123 -3.14047 0.00077 -0.00383 3.14095 3.13583 -0.00258 0.00223 -3.13901 -3.13976 0.00219 0.00120 3.13961 -3.13991 -0.00150</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="172">-0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 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 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 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 0.00000 -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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="172">0.00004 -0.00003 0.00014 -0.00012 -0.00001 -0.00004 0.00005 -0.00005 0.00000 -0.00009 -0.00001 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00038 -0.00002 -0.00008 -0.00010 -0.00003 -0.00003 0.00002 0.00001 0.00002 -0.00006 0.00004 0.00004 -0.00006 0.00002 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00005 0.00001 0.00003 -0.00004 -0.00002 0.00003 0.00000 -0.00003 -0.00010 0.00012 -0.00002 0.00001 0.00000 -0.00002 0.00003 -0.00003 0.00001 0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00253 -0.00230 -0.00246 -0.00223 -0.00231 -0.00208 -0.00041 -0.00038 -0.00073 -0.00070 -0.00059 -0.00056 -0.00029 -0.00020 -0.00027 -0.00018 -0.00045 -0.00036 0.00026 0.00029 0.00004 0.00006 -0.00022 -0.00040 0.00001 -0.00017 0.00006 -0.00009 0.00003 -0.00011 -0.00007 -0.00004 -0.00004 -0.00002 0.00010 0.00012 0.00006 0.00000 0.00002 -0.00003 -0.00081 -0.00082 -0.00080 -0.00083 -0.00084 -0.00082 -0.00077 -0.00078 -0.00076 -0.00005 -0.00001 -0.00007 -0.00004 -0.00001 -0.00003 0.00013 0.00012 -0.00005 -0.00005 0.00013 0.00013 0.00004 0.00004 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00004 0.00004 0.00005 0.00004 -0.00002 -0.00002 -0.00002 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="172">-0.00002 0.00010 -0.00002 -0.00004 0.00000 -0.00002 0.00002 -0.00004 0.00002 0.00004 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00015 -0.00020 0.00000 0.00020 0.00002 0.00014 0.00007 -0.00007 0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00007 -0.00003 -0.00003 -0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00003 0.00003 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00083 -0.00075 -0.00084 -0.00076 -0.00077 -0.00069 0.00021 0.00024 0.00042 0.00045 0.00013 0.00016 -0.00066 -0.00092 -0.00086 -0.00112 -0.00065 -0.00090 0.00009 0.00002 0.00001 -0.00006 -0.00011 0.00005 -0.00003 0.00014 -0.00012 0.00003 -0.00014 0.00000 0.00013 -0.00003 0.00015 -0.00001 0.00018 0.00014 0.00017 0.00044 0.00040 0.00043 -0.00093 -0.00092 -0.00092 -0.00091 -0.00089 -0.00090 -0.00086 -0.00085 -0.00085 -0.00001 -0.00002 0.00006 0.00004 0.00009 0.00011 -0.00006 -0.00003 0.00006 0.00004 -0.00011 -0.00013 -0.00010 -0.00008 0.00006 0.00008 0.00003 0.00001 0.00005 0.00002 -0.00004 -0.00003 -0.00006 -0.00006 -0.00006 -0.00003 -0.00004 -0.00002 0.00004 0.00004 0.00002 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="172">0.00002 0.00007 0.00012 -0.00016 -0.00001 -0.00006 0.00007 -0.00008 0.00002 -0.00005 -0.00002 0.00002 0.00001 0.00005 -0.00001 0.00002 -0.00002 -0.00006 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00031 0.00018 -0.00002 0.00012 -0.00008 0.00011 0.00005 -0.00005 0.00001 0.00005 -0.00010 0.00004 0.00004 -0.00007 0.00003 0.00003 -0.00001 0.00008 -0.00002 -0.00002 -0.00005 -0.00001 0.00004 -0.00003 -0.00003 0.00002 0.00001 -0.00001 -0.00013 0.00014 -0.00002 0.00001 0.00001 -0.00006 0.00006 0.00000 0.00000 0.00004 -0.00005 0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00337 -0.00306 -0.00330 -0.00299 -0.00308 -0.00276 -0.00020 -0.00015 -0.00030 -0.00025 -0.00045 -0.00040 -0.00095 -0.00112 -0.00113 -0.00129 -0.00109 -0.00126 0.00035 0.00031 0.00005 0.00001 -0.00033 -0.00035 -0.00002 -0.00004 -0.00006 -0.00006 -0.00011 -0.00011 0.00006 -0.00007 0.00011 -0.00002 0.00028 0.00026 0.00023 0.00045 0.00043 0.00040 -0.00174 -0.00174 -0.00172 -0.00173 -0.00173 -0.00172 -0.00163 -0.00163 -0.00162 -0.00005 -0.00003 -0.00001 0.00001 0.00007 0.00009 0.00008 0.00009 0.00001 -0.00001 0.00002 0.00000 -0.00006 -0.00004 0.00007 0.00009 0.00004 0.00002 0.00002 0.00000 -0.00003 -0.00002 -0.00004 -0.00004 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00002 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="172">2.37740 2.90391 2.91274 2.93427 2.09070 2.67933 2.67971 2.68122 2.68153 2.88481 2.90431 2.10015 2.09862 2.67122 2.07441 2.67054 2.06959 2.66806 2.06673 2.66862 2.07346 2.08493 2.08550 2.08697 2.67034 2.07105 2.67105 2.07104 2.67350 2.07098 2.67223 2.07099 2.07080 2.07064 1.98019 1.93922 1.87027 1.93422 1.86705 1.86664 2.08126 2.12720 2.07463 2.14110 2.06950 2.07233 2.12708 2.13500 2.02108 1.99255 1.87215 1.87670 1.93727 1.94359 1.83293 2.10882 2.08660 2.08776 2.10120 2.08857 2.09327 2.10055 2.09101 2.09161 2.10958 2.08510 2.08844 1.93415 1.93476 1.93271 1.86947 1.89656 1.89441 2.09380 2.09258 2.09681 2.10326 2.08618 2.09374 2.10265 2.08784 2.09269 2.09539 2.09163 2.09617 2.08592 2.09819 2.09907 2.08459 2.09999 2.09860 2.16874 -0.98757 -1.92139 1.20549 0.11200 -3.04431 1.47191 -1.64470 -0.72382 2.44276 -2.75268 0.41390 -0.96086 2.18854 1.25759 -1.87620 -2.99648 0.15292 3.13050 -0.01524 0.00318 3.14062 -3.12785 0.00738 -0.00092 3.13431 -3.11185 0.04789 0.00472 -3.11873 3.11023 -0.01891 -0.00738 -3.13651 -0.05674 2.09729 -2.22233 3.07701 -1.05214 0.91142 1.02437 -1.04904 3.13041 -1.09406 3.11572 1.01198 -3.12954 1.08024 -1.02350 -0.00275 3.13773 -3.14019 0.00030 0.00085 -3.13881 3.12425 -0.01541 -0.00176 3.14021 -3.13700 0.00497 0.00445 -3.13759 3.13357 -0.00848 0.00003 3.14125 -3.14045 0.00077 -0.00386 3.14092 3.13579 -0.00261 0.00222 -3.13901 -3.13975 0.00221 0.00122 3.13963 -3.13992 -0.00151</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">0.000021 0.000004 0.009725 0.002363</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.442155e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 2 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">5 3 4 5 18 7 9 8 10 6 11 19 20 12 21 13 22 14 23 15 24 25 26 27 16 28 17 29 16 30 17 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.2581 1.5366 1.5413 1.5528 1.1064 1.4179 1.418 1.4189 1.419 1.5266 1.5369 1.1113 1.1105 1.4135 1.0977 1.4132 1.0952 1.4119 1.0937 1.4122 1.0972 1.1033 1.1036 1.1044 1.4131 1.096 1.4135 1.096 1.4147 1.0959 1.4141 1.0959 1.0958 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">3 3 3 4 4 5 2 2 7 2 2 8 1 1 2 5 5 5 11 11 19 3 3 12 4 4 13 3 3 14 4 4 15 6 6 6 25 25 26 7 7 16 8 8 17 9 9 16 10 10 17 12 12 14 13 13 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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="57">4 5 18 5 18 18 7 9 9 8 10 10 2 6 6 11 19 20 19 20 20 12 21 21 13 22 22 14 23 23 15 24 24 25 26 27 26 27 27 16 28 28 17 29 29 16 30 30 17 31 31 14 32 32 15 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">113.4743 111.0983 107.1596 110.8155 106.9788 106.9443 119.245 121.8826 118.867 122.6727 118.5791 118.7333 121.8701 122.3305 115.7978 114.1631 107.2668 107.5227 110.9986 111.3606 105.0223 120.8271 119.5512 119.6212 120.3917 119.6647 119.9354 120.3531 119.8131 119.8328 120.8709 119.4666 119.6586 110.8218 110.85 110.7357 107.1129 108.6624 108.5441 119.9652 119.8975 120.1373 120.5073 119.5301 119.9625 120.473 119.6225 119.9045 120.0578 119.8404 120.1018 119.5143 120.2162 120.2694 119.4377 120.3212 120.2409</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="80">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">4 4 5 5 18 18 3 3 5 5 18 18 3 3 4 4 18 18 2 2 9 9 2 2 7 7 2 2 10 10 2 2 8 8 1 1 1 2 2 2 5 5 5 19 19 19 20 20 20 3 3 21 21 4 4 22 22 3 3 23 23 4 4 24 24 7 7 28 28 8 8 29 29 9 9 30 30 10 10 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 6 6 6 6 6 6 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">7 9 7 9 7 9 8 10 8 10 8 10 1 6 1 6 1 6 12 21 12 21 14 23 14 23 13 22 13 22 15 24 15 24 11 19 20 11 19 20 25 26 27 25 26 27 25 26 27 16 28 16 28 17 29 17 29 16 30 16 30 17 31 17 31 14 32 14 32 15 33 15 33 12 32 12 32 13 33 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">124.4524 -56.4086 -109.8985 69.2405 6.5936 -174.2675 84.3455 -94.2259 -41.4543 139.9744 -157.6909 23.7378 -54.9987 125.4579 72.1192 -107.4243 -171.6229 8.8337 179.3447 -0.8911 0.1796 179.9438 -179.1937 0.4428 -0.0516 179.5849 -178.2926 2.7473 0.2766 -178.6834 178.1996 -1.0792 -0.4289 -179.7077 -3.2671 120.1511 -127.3432 176.274 -60.3078 52.1979 58.7919 -60.0058 179.4582 -62.5856 178.6167 58.0807 -179.2159 61.9864 -58.5496 -0.1544 179.7807 -179.9185 0.0166 0.0446 -179.8453 179.0018 -0.888 -0.1016 179.921 -179.738 0.2846 0.2589 -179.7686 179.5364 -0.4912 -0.0005 179.9792 -179.9355 0.0443 -0.2193 179.9629 179.6701 -0.1477 0.1278 -179.852 -179.8949 0.1254 0.0686 179.8866 -179.9038</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.478655"
                                 y3="-1.885589"
                                 z3="-1.404932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.139537"
                                 y3="-0.557356"
                                 z3="0.582925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.241201"
                                 y3="0.457168"
                                 z3="0.352831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.205609"
                                 y3="0.036207"
                                 z3="0.21665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.406761"
                                 y3="-1.858138"
                                 z3="-0.199247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.569325"
                                 y3="-3.08606"
                                 z3="0.671423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.771628"
                                 y3="1.146975"
                                 z3="1.454368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.612252"
                                 y3="0.154595"
                                 z3="-1.120119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.727116"
                                 y3="0.728672"
                                 z3="-0.934228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.051248"
                                 y3="0.488809"
                                 z3="1.241643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.831401"
                                 y3="-4.341273"
                                 z3="-0.150317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.780391"
                                 y3="2.09573"
                                 z3="1.266102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.854014"
                                 y3="0.715579"
                                 z3="-1.427264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.736498"
                                 y3="1.676882"
                                 z3="-1.116071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.291921"
                                 y3="1.050639"
                                 z3="0.928171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.265728"
                                 y3="2.362289"
                                 z3="-0.017827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.696681"
                                 y3="1.164572"
                                 z3="-0.405342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.121632"
                                 y3="-0.807562"
                                 z3="1.678328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.400459"
                                 y3="-2.921266"
                                 z3="1.389461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.341984"
                                 y3="-3.221113"
                                 z3="1.291772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.396592"
                                 y3="0.953738"
                                 z3="2.456844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.957068"
                                 y3="-0.199409"
                                 z3="-1.921406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.317973"
                                 y3="0.191296"
                                 z3="-1.794733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.743864"
                                 y3="0.412552"
                                 z3="2.282147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.741578"
                                 y3="-4.238641"
                                 z3="-0.757157">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.010803"
                                 y3="-4.536313"
                                 z3="-0.854445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.94714"
                                 y3="-5.222971"
                                 z3="0.488382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.187542"
                                 y3="2.629643"
                                 z3="2.123021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.164373"
                                 y3="0.803601"
                                 z3="-2.467493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.110288"
                                 y3="1.882255"
                                 z3="-2.118194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.943726"
                                 y3="1.402017"
                                 z3="1.726186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.050957"
                                 y3="3.10119"
                                 z3="-0.162187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.662764"
                                 y3="1.60228"
                                 z3="-0.647194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" 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 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H16O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.17059999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H16O/c1-2-15(17)16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,16H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,6,16,17,12,14,13,15,7,9,8,10,3,4,5,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33O1CC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s3;s4;s3;s4;s6;s7;s8;s9;s10;s12s14;s13s15;s2;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;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 2.414701 0.000000 3.026503 1.515211 0.000000 3.026479 1.515220 2.486490 0.000000 1.208138 1.541180 2.522245 2.522152 0.000000 2.400125 2.566494 3.620412 3.620188 1.514030 0.000000 4.363923 2.515527 1.403770 3.410233 3.691613 4.469577 0.000000 2.935194 2.544798 3.225419 1.402257 2.995916 4.297761 4.366171 0.000000 2.935060 2.544804 1.402266 3.225663 2.995851 4.297764 2.425356 3.393449 0.000000 4.363775 2.515534 3.410456 1.403768 3.691359 4.469031 3.884947 2.425353 4.366690 0.000000 2.780085 3.915910 4.842120 4.842149 2.519657 1.522991 5.794817 5.208146 5.207798 5.794559 0.000000 5.318206 3.805221 2.426532 4.607731 4.838847 5.665104 1.397563 5.362590 2.796370 5.091908 6.873122 0.000000 4.227677 3.823947 4.472840 2.425127 4.331824 5.529575 5.466852 1.396787 4.607603 2.796234 6.386284 6.395745 0.000000 4.227587 3.823953 2.425137 4.473049 4.331813 5.529683 2.796235 4.607494 1.396790 5.467435 6.385943 2.419113 5.681089 0.000000 5.318087 3.805226 4.607865 2.426527 4.838626 5.664576 5.091728 2.796368 5.363108 1.397565 6.872964 6.170850 2.419112 6.396322 0.000000 5.266527 4.319525 2.804565 5.045641 5.100844 6.118019 2.424187 5.466594 2.424010 5.776368 7.133109 1.398242 6.492258 1.398573 6.754117 0.000000 5.266507 4.319523 5.045585 2.804554 5.100734 6.117688 5.775918 2.424006 5.466928 2.424183 7.133225 6.753758 1.398573 6.492564 1.398238 7.075297 0.000000 3.285742 1.123758 2.147072 2.147095 2.170322 2.530976 2.567656 3.429782 3.429729 2.567621 4.041637 3.958287 4.562798 4.562746 3.958281 4.776006 4.776035 0.000000 3.119452 2.797945 3.537482 4.112630 2.154454 1.110639 4.085653 4.983507 4.339157 4.854353 2.170521 5.204775 6.265870 5.404226 6.165002 5.777166 6.774675 2.487285 0.000000 3.119180 2.798201 4.113130 3.537212 2.154404 1.110656 4.855305 4.338917 4.983679 4.085048 2.170533 6.165931 5.403795 6.266188 5.204056 6.775324 5.776541 2.487889 1.770751 0.000000 4.880338 2.715725 2.167394 3.554122 3.992647 4.493558 1.087635 4.741987 3.414567 3.685169 5.929070 2.153349 5.762870 3.883813 4.932381 3.406124 5.846194 2.309499 4.019325 4.670056 0.000000 2.274038 2.757235 3.230423 2.165311 2.752679 4.169579 4.544709 1.093913 3.006775 3.416980 4.846691 5.421851 2.163281 4.220363 3.890276 5.293195 3.415315 3.806774 4.891654 4.453486 5.102797 0.000000 2.273731 2.757254 2.165321 3.230817 2.752465 4.169348 3.416984 3.007103 1.093910 4.545299 4.846136 3.890276 4.220827 2.163276 5.422527 3.415312 5.293810 3.806718 4.453531 4.891473 4.320116 2.311819 0.000000 4.880122 2.715746 3.554555 2.167402 3.992310 4.492834 3.685550 3.414568 4.742647 1.087634 5.928552 4.932983 3.883811 5.763685 2.153343 5.846996 3.406116 2.309405 4.668833 4.018660 3.191530 4.320116 5.103406 0.000000 2.747988 4.232519 4.851090 5.282853 2.785641 2.177949 5.822079 5.538993 4.970489 6.381968 1.098731 6.730302 6.790641 6.009334 7.493526 6.814831 7.674187 4.508671 2.541615 3.094302 6.116340 4.995354 4.569502 6.558908 0.000000 2.747410 4.232576 5.282636 4.851272 2.785442 2.177947 6.382075 4.970866 5.538245 5.822155 1.098735 7.493419 6.009798 6.789820 6.730508 7.673668 6.815220 4.508970 3.094291 2.541743 6.559398 4.569892 4.994309 6.116235 1.758879 0.000000 3.865519 4.735940 5.689361 5.689211 3.476628 2.177760 6.495315 6.168953 6.168812 6.494780 1.094862 7.584790 7.306494 7.306438 7.584276 7.947847 7.947611 4.646856 2.513024 2.512909 6.498352 5.888061 5.887650 6.497555 1.775220 1.775221 0.000000 6.338126 4.671102 3.411959 5.446094 5.767655 6.452244 2.156435 6.299353 3.885010 5.727558 7.701502 1.088644 7.264197 3.406305 6.775276 2.158894 7.478742 4.627303 5.877446 6.883304 2.475398 6.445054 4.978918 5.409212 7.586802 8.384981 8.327964 0.000000 4.651068 4.698199 5.242454 3.410319 4.998279 6.238811 6.313716 2.155390 5.126712 3.885335 6.914134 7.137895 1.089104 6.116309 3.407027 7.055251 2.160120 5.530055 7.041905 6.188398 6.713720 2.485244 4.573724 4.972911 7.240014 6.418594 7.871550 8.046992 0.000000 4.650901 4.698203 3.410326 5.242743 4.998195 6.238799 3.885337 5.126729 2.155387 6.314400 6.913622 3.407031 6.116487 1.089104 7.138642 2.160124 7.055761 5.529987 6.188778 7.042046 4.972914 4.573340 2.485229 6.714597 6.418034 7.238915 7.871320 4.307257 6.376274 0.000000 6.337958 4.671105 5.446312 3.411953 5.767377 6.451588 5.727495 3.885008 6.299972 2.156433 7.701200 6.775446 3.406305 7.264941 1.088643 7.479300 2.158894 4.627274 6.882185 5.876614 5.408679 4.978917 6.445789 2.475384 8.384909 7.586944 8.327256 7.247036 4.307254 8.047919 0.000000 6.258891 5.407343 3.892406 6.096649 6.154386 7.148338 3.409919 6.455385 3.409564 6.784702 8.109003 2.159930 7.414188 2.160174 7.701396 1.087841 7.989713 5.839986 6.760379 7.834759 4.303083 6.250530 4.312991 6.839846 7.717535 8.667959 8.907782 2.487975 7.915449 2.489302 8.388569 0.000000 6.258881 5.407339 6.096567 3.892394 6.154286 7.148009 6.784192 3.409556 6.455706 3.409918 8.109165 7.700958 2.160168 7.414478 2.159929 7.989662 1.087841 5.840020 7.834099 6.759723 6.838966 4.312990 6.251155 4.303077 8.668567 7.717999 8.907559 8.387900 2.489287 7.915969 2.487982 8.854993 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5095678 0.4073871 0.2831951</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-9.90864 -9.90108 -9.90107 -9.90072 -9.90071 -9.89913 -9.89911 -9.89877 -9.89875 -9.89400 -9.89398 -9.88219 -0.99213 -0.79411 -0.77800 -0.73429 -0.70933 -0.67745 -0.67579 -0.67343 -0.63542 -0.58307 -0.55495 -0.54081 -0.54052 -0.52243 -0.48217 -0.46986 -0.44597 -0.44031 -0.42350 -0.41914 -0.40332 -0.39685 -0.39269 -0.38399 -0.37604 -0.37599 -0.37097 -0.34322 -0.33967 -0.33407 -0.32323 -0.32089 -0.32068 -0.30890 -0.30504 -0.29798 -0.29752 -0.29279 -0.23551 -0.22798 -0.22338 -0.21146 -0.20099</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="142">-0.06288 -0.04075 -0.03890 -0.02579 -0.01644 0.07630 0.08530 0.09273 0.09858 0.10192 0.11879 0.12211 0.13207 0.13817 0.13922 0.13945 0.14653 0.14758 0.16040 0.17247 0.17397 0.18350 0.18405 0.19355 0.20148 0.20149 0.20872 0.21543 0.22142 0.23118 0.23649 0.23993 0.25721 0.26087 0.27505 0.27609 0.28265 0.29081 0.29546 0.30251 0.30358 0.30794 0.32060 0.33009 0.33916 0.34455 0.35320 0.35880 0.36471 0.37284 0.37371 0.37422 0.37795 0.39018 0.39369 0.39693 0.40110 0.41444 0.41838 0.42634 0.42953 0.43262 0.44314 0.44485 0.46571 0.47078 0.49551 0.49750 0.49934 0.50588 0.52546 0.54842 0.55734 0.56815 0.57764 0.57847 0.60556 0.61151 0.64131 0.64711 0.64864 0.66093 0.66245 0.67449 0.69853 0.71306 0.71673 0.72403 0.74713 0.75902 0.84407 0.84650 0.87573 0.89151 0.90874 0.90893 0.91954 0.92476 0.93898 0.94297 0.94786 0.99533 1.00607 1.03242 1.05170 1.06429 1.07103 1.07437 1.09658 1.09675 1.11667 1.13346 1.14301 1.17440 1.18946 1.21179 1.25164 1.30643 1.31604 1.38018 1.43642 1.44001 1.50422 1.54267 1.71203 22.27574 22.38304 22.48351 22.54947 22.56309 22.57084 22.57987 22.58158 22.64980 22.65862 22.67436 22.70090 22.70699 22.72618 22.79292 22.81645 41.55332</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="|"
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                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.8083 0.8156 -4.4228</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.3114 -2.8557 2.5444 0.8083 0.8156 -4.4228</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-42.0141 -7.7613 3.1823 7.7975 39.1087 -6.7280 -11.3076 18.8911 12.9982 -2.4550</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2749.2113 -2212.4701 -684.4488 -68.7750 -58.6430 -11.2166 -69.5592 -42.7585 -53.8631 -770.7997 -541.2670 -497.4516 -15.3984 -5.9847 -4.4337</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>
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                           </atom>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="0.541681"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                           </atom>
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 y3="2.071419"
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                                 x3="1.232319"
                                 y3="-2.939187"
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                                 x3="1.713253"
                                 y3="-4.366904"
                                 z3="-0.545265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.031342"
                                 y3="-4.539643"
                                 z3="-0.825115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.705982"
                                 y3="-5.2546"
                                 z3="0.6439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.771769"
                                 y3="2.116967"
                                 z3="2.169994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.306864"
                                 y3="0.419077"
                                 z3="-2.564396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.765595"
                                 y3="2.521475"
                                 z3="-2.038752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.963585"
                                 y3="1.543075"
                                 z3="1.581987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.201442"
                                 y3="3.160752"
                                 z3="-0.077303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.773152"
                                 y3="1.44324"
                                 z3="-0.797673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" 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 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H16O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.17059999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H16O/c1-2-15(17)16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,16H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,6,16,17,12,14,13,15,7,9,8,10,3,4,5,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33O1CC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s3;s4;s3;s4;s6;s7;s8;s9;s10;s12s14;s13s15;s2;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;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 2.461082 0.000000 3.018904 1.536643 0.000000 3.148959 1.541293 2.573658 0.000000 1.258058 1.552832 2.547634 2.547132 0.000000 2.442836 2.608659 3.728993 3.577061 1.526600 0.000000 4.186930 2.549603 1.417871 3.686783 3.553036 4.367660 0.000000 3.082316 2.598073 3.406476 1.418884 3.018112 4.194208 4.724401 0.000000 3.137000 2.583365 1.418002 3.157894 3.225470 4.639830 2.441798 3.444595 0.000000 4.525753 2.545900 3.437961 1.418994 3.756738 4.479676 4.190984 2.441840 4.172697 0.000000 2.849641 3.981313 4.978936 4.820149 2.571649 1.536904 5.673028 5.105983 5.648493 5.826150 0.000000 5.161208 3.859390 2.462213 4.880223 4.753814 5.633502 1.413521 5.762772 2.826950 5.363713 6.822147 0.000000 4.421020 3.889382 4.650069 2.457468 4.385856 5.432095 5.898106 1.413181 4.589336 2.816102 6.281478 6.875434 0.000000 4.346693 3.876600 2.455126 4.489849 4.508643 5.842325 2.816092 4.765792 1.411910 5.346552 6.796947 2.442973 5.788483 0.000000 5.527307 3.857498 4.674373 2.462555 4.926025 5.658331 5.480748 2.825890 5.158900 1.412176 6.882414 6.544358 2.441761 6.275034 0.000000 5.230541 4.382192 2.845929 5.210317 5.147711 6.271226 2.447504 5.783463 2.453763 5.859635 7.322330 1.413108 6.831978 1.414739 6.896012 0.000000 5.489635 4.388810 5.178342 2.848557 5.185443 6.067310 6.223443 2.454181 5.337729 2.448323 7.085288 7.222605 1.413467 6.472531 1.414081 7.334826 0.000000 3.308777 1.106357 2.142069 2.143717 2.153299 2.565972 2.565457 3.435588 3.452947 2.593488 4.091158 3.977399 4.583920 4.595967 3.994842 4.810856 4.813623 0.000000 3.128396 2.832544 3.671538 4.079278 2.138398 1.111341 3.942831 4.930550 4.753528 4.839061 2.195741 5.158954 6.207960 5.797650 6.137954 5.975876 6.732457 2.488059 0.000000 3.168168 2.774206 4.151601 3.377692 2.141187 1.110536 4.782874 4.085009 5.165998 4.002979 2.199708 6.146471 5.145560 6.444969 5.084401 6.869049 5.580996 2.498761 1.762998 0.000000 4.618336 2.737382 2.179605 3.918431 3.734637 4.187906 1.097739 5.147383 3.437392 4.193557 5.573249 2.176454 6.294391 3.913825 5.542572 3.439705 6.467389 2.286414 3.581526 4.464864 0.000000 2.374171 2.814794 3.466199 2.179642 2.743195 4.031421 4.872412 1.095189 3.248606 3.436173 4.694038 5.826326 2.177428 4.551005 3.920958 5.698115 3.444218 3.809166 4.837835 4.167113 5.408581 0.000000 2.763865 2.796126 2.179201 2.992746 3.162194 4.680128 3.435326 2.817845 1.093675 4.168904 5.527876 3.920598 3.907564 2.173931 4.971726 3.442056 4.868385 3.840953 5.036253 5.171192 4.344345 2.412276 0.000000 5.018498 2.725382 3.506980 2.179279 4.056378 4.554922 3.892071 3.436816 4.503139 1.097233 6.014630 5.083394 3.913313 5.562685 2.175231 5.813586 3.440156 2.340616 4.677754 4.038332 3.647345 4.344274 4.742867 0.000000 2.788227 4.313034 5.009810 5.317745 2.835098 2.187425 5.654794 5.539362 5.515998 6.450341 1.103299 6.639816 6.797742 6.516851 7.560720 7.027850 7.716775 4.547770 2.563424 3.116355 5.676719 4.966019 5.425481 6.647878 0.000000 2.843128 4.282393 5.382571 4.805541 2.844884 2.188008 6.280531 4.806870 5.887863 5.852126 1.103598 7.445795 5.846107 7.112901 6.734950 7.815522 6.736972 4.558957 3.114306 2.565115 6.280738 4.321513 5.563045 6.217373 1.775322 0.000000 3.940813 4.790162 5.832292 5.631097 3.521457 2.187150 6.369523 6.022021 6.626007 6.481330 1.104378 7.537849 7.136736 7.751382 7.531172 8.164201 7.827428 4.686586 2.533989 2.542025 6.108073 5.703294 6.574980 6.551664 1.793520 1.792432 0.000000 6.117964 4.727104 3.451867 5.782720 5.620718 6.320188 2.177961 6.763691 3.922888 6.116756 7.514580 1.095955 7.854228 3.438773 7.304096 2.180165 8.098556 4.645694 5.694270 6.805542 2.502377 6.876685 5.016544 5.677488 7.324664 8.230722 8.128223 0.000000 4.838015 4.769260 5.449672 3.446255 5.045773 6.115180 6.764044 2.173686 5.171831 3.912030 6.767121 7.664186 1.095951 6.300200 3.436568 7.466641 2.178608 5.552032 6.973939 5.896321 7.242406 2.499926 4.325705 5.009250 7.223855 6.192176 7.654195 8.683566 0.000000 4.865188 4.754869 3.444720 5.193366 5.251300 6.651050 3.912000 5.207074 2.173516 6.093948 7.475608 3.436908 6.103423 1.095917 6.875116 2.179101 6.882793 5.571982 6.700501 7.282963 5.009737 4.876179 2.497683 6.431086 7.126548 7.691239 8.479738 4.346212 6.447568 0.000000 6.556246 4.721581 5.484157 3.451820 5.865502 6.469944 6.104607 3.921793 6.049647 2.176106 7.738070 7.126436 3.437383 7.077799 1.095920 7.567305 2.180631 4.671142 6.862283 5.801651 6.048455 5.016857 5.958451 2.500450 8.466377 7.632571 8.300196 7.778869 4.345934 7.703822 0.000000 6.221099 5.477991 3.941748 6.273952 6.206852 7.310659 3.442039 6.794552 3.446602 6.878723 8.309410 2.180900 7.786030 2.182940 7.858628 1.095822 8.275821 5.883306 6.971679 7.939939 4.345941 6.682145 4.346367 6.811197 7.942020 8.818831 9.140926 2.514847 8.371205 2.513486 8.487508 0.000000 6.498526 5.484446 6.237249 3.944293 6.249495 7.097354 7.261170 3.447372 6.319258 3.442438 8.055698 8.209360 2.182276 7.387257 2.181971 8.268697 1.095737 5.885650 7.789963 6.562303 7.505734 4.349134 5.804240 4.345955 8.711770 7.634160 8.772690 9.070646 2.514005 7.715930 2.515581 9.165813 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5123562 0.3824803 0.2704901</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= 198 198 198 198 199 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="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= 8323 LenP2D= 27482.</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= 8.95D-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= 199 199 199 199 199 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">-693.257894026039</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.318051031764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.060157005724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.491861233160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173810201396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-692.763494236892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.728366996268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.497054841968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.733560605076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.573966080576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076911238609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.574534609889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000568529312</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.574728802912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000194193024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.574744443048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015640136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.574962146334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000217703286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.574962284453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000138119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.574962422836</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000138383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.574962568533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000145697</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.574962585017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016483</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.574962586297</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.574962586390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.574962586393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.574962586401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</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">-693.574962586</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.907390713917e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.861196240378e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.352648348855e+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=   402653184 MDV=   192312977</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   192312977 LenY=   192271732</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">-3.52814353e-02 -8.13074483e-02 8.81135845e-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">0.005265960 -0.006327456 -0.074349156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000296545 -0.005652023 0.013469079</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000118978 -0.004920754 0.003698234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001341790 -0.004600756 0.003863751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005271448 0.005877296 0.075033072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001360319 -0.009110143 0.003117982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000213524 -0.000464775 0.003255539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005212286 -0.001337965 -0.010202455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003353999 -0.002812852 -0.010676904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000022723 -0.000401825 0.003305453</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001304235 -0.006001074 -0.004760942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003674483 0.005655821 0.008326425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002513822 0.000833309 -0.008834562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003039159 0.001787781 -0.008485908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006189067 0.003935136 0.007768503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007615447 0.007089083 -0.001446047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009324555 0.004142904 -0.002408341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000277289 0.001939222 -0.010871256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001421184 0.003122857 0.000049365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000298907 0.003400035 0.000088360</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002530744 -0.002206058 0.005379793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001065314 -0.000225263 0.000236485</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001032934 0.000106265 0.000415911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002498952 -0.001347900 0.005658548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003076536 0.000897707 -0.001454351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003015881 -0.000156096 -0.001816695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000571237 -0.004701228 0.004230257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002029070 0.002563667 0.003940562</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001381590 0.000396582 -0.004383388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001644930 0.000912158 -0.004215680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003187252 0.001677160 0.003647964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004028622 0.003742647 -0.000544023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004958620 0.002186538 -0.001035576</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.075033072</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011498071</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">-693.584611870629</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.584617435227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005564598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.584617325216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000110011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.584617469068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000143852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.584617474133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.584617475733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.584617475756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.584617475775</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-693.584617476</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.898897060436e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.825883680581e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.335506817222e+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=   402653184 MDV=   192312977</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   192312977 LenY=   192271732</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>
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                     <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>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-15T22:05:22.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">O C C C C C C C C C C C C 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">-0.188258 -0.554822 0.516292 0.516053 0.248445 -0.519105 -0.443025 -0.357193 -0.357304 -0.442953 -0.692176 -0.229059 -0.252855 -0.252853 -0.229073 -0.249698 -0.249670 0.202798 0.241911 0.241893 0.229961 0.266040 0.266037 0.229938 0.231865 0.231892 0.217355 0.227351 0.229577 0.229566 0.227362 0.231858 0.231850</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">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">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">1.13254 0.85914 0.97533 0.87518 0.96389 1.34040 1.06393 0.35007 0.43852 0.21415 1.17424 0.81387 0.71212 0.78403 0.86992 0.86959 0.91972 0.08891 0.08997 0.20000 1.17442 0.81392 0.75453 0.39595 0.83744 0.81882 0.91689 -0.01472 0.03494 -0.24788 1.17442 0.81393 0.75409 0.40573 0.86066 0.79263 0.91730 -0.09192 0.13864 -0.25284 1.17473 0.81374 0.79418 0.38859 0.64600 0.92409 0.85018 0.14888 0.02456 -0.00767 1.17427 0.81417 0.72671 0.63963 0.91604 0.86471 0.89772 0.19911 0.08151 0.18728 1.17440 0.81405 0.75173 0.54882 0.85672 0.83827 0.91663 0.15238 0.19639 0.19670 1.17438 0.81401 0.75187 0.56228 0.90145 0.79528 0.92056 0.09105 0.21728 0.15211 1.17438 0.81399 0.75386 0.55489 0.86390 0.82619 0.92289 0.14163 0.13263 0.15686 1.17439 0.81404 0.75221 0.55045 0.89373 0.79243 0.92511 0.10577 0.21297 0.20824 1.17423 0.81439 0.72461 0.68603 0.93220 0.86732 0.91111 0.23715 0.15509 0.17505 1.17441 0.81415 0.75497 0.52325 0.85667 0.82751 0.92068 0.14518 0.13552 0.07414 1.17441 0.81411 0.75450 0.53348 0.89003 0.78230 0.93138 0.03839 0.19225 0.13275 1.17442 0.81412 0.75543 0.52554 0.84933 0.82900 0.92533 0.08566 0.16030 0.11703 1.17442 0.81414 0.75552 0.52497 0.89444 0.78817 0.92108 0.08604 0.22226 0.04541 1.17442 0.81417 0.75510 0.53667 0.86274 0.83731 0.90230 0.17684 0.19800 -0.01304 1.17442 0.81416 0.75521 0.53720 0.90765 0.78868 0.90630 0.15643 0.21645 -0.01291 0.51618 0.28245 0.50596 0.25618 0.50669 0.25027 0.51701 0.26061 0.51243 0.21365 0.51503 0.23737 0.51658 0.25600 0.50845 0.25754 0.50876 0.26216 0.51055 0.27787 0.51633 0.25954 0.51612 0.25719 0.51605 0.25935 0.51607 0.25853 0.51597 0.25642 0.51586 0.25498</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">-0.213145 -0.522374 0.515684 0.487351 0.242720 -0.501150 -0.446088 -0.380269 -0.341206 -0.429336 -0.677180 -0.226498 -0.243608 -0.236156 -0.226456 -0.244514 -0.243610 0.201374 0.237856 0.243036 0.222380 0.273921 0.247598 0.227422 0.234014 0.229076 0.211574 0.224130 0.226694 0.224600 0.225398 0.227605 0.229157</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.80530300e-01 -3.48803112e-02 9.42641707e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.7130 -0.0887 2.3960</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5014</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-94.6204 -98.8800 -93.6316</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.6870 4.0391 -5.8663</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.0902 -3.1693 2.0791 1.6870 4.0391 -5.8663</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-48.3102 -10.6892 4.1736 4.3869 43.1094 1.8445 -14.9734 16.3795 8.1940 -8.8477</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2882.0546 -2250.9424 -687.3027 -107.4265 -72.6475 -64.5565 -59.0283 -88.9259 -30.5450 -808.5775 -565.8438 -504.4483 2.4570 -46.7281 -17.2927</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">-693.5846175</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.098E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.971E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.8105693,-2.3562962,1.5457268,1.2542085,3.0029827,-4.3614302</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H16O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.2805303 -0.0348803 0.9426417</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.78525611"
                        y3="-1.87306903"
                        z3="-1.37822188">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001150 -0.000000089 0.000005951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000000198 -0.000028183 -0.000000616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000005402 0.000013547 0.000013420</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000010059 -0.000003295 -0.000021608</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000001988 0.000007109 -0.000006205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000002923 0.000005998 -0.000022363</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000013353 -0.000011996 -0.000010088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000011594 0.000000802 0.000018141</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000024873 0.000010607 -0.000011017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000002045 0.000010836 0.000007016</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000003712 0.000007001 0.000003360</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000006017 0.000008741 -0.000012080</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000007879 0.000000199 0.000007304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000019659 -0.000006979 -0.000004275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002447 -0.000008417 0.000009711</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001179 -0.000000945 0.000011552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002154 -0.000001845 0.000000780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000374 0.000004116 0.000000108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004585 -0.000004303 0.000007329</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002761 -0.000003086 -0.000002427</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004213 0.000002721 -0.000001477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003546 0.000004483 0.000002870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000009077 -0.000002436 0.000004185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000001800 -0.000004185 0.000002054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000002036 0.000007567 -0.000009050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000003248 -0.000005595 -0.000000196</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000005151 0.000000008 -0.000002588</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000000418 -0.000000022 -0.000002100</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000003025 -0.000002794 0.000005630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000001027 0.000002065 -0.000000500</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000610 -0.000002417 0.000004968</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002221 0.000001517 -0.000004736</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001510 -0.000000731 0.000006946</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="0.17273772"
                        y3="-0.49483906"
                        z3="0.56657333"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.28860869"
                        y3="0.54168109"
                        z3="0.36229497"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.22115889"
                        y3="0.01325778"
                        z3="0.14887153"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.51143"
                        y3="-1.82957628"
                        z3="-0.15109649"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.47985375"
                        y3="-3.08061724"
                        z3="0.72320708"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.10639635"
                        y3="0.9049603"
                        z3="1.46211749"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.68683698"
                        y3="-0.04164584"
                        z3="-1.19029321"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.53772097"
                        y3="1.13478648"
                        z3="-0.90138968"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.05997799"
                        y3="0.5858745"
                        z3="1.13984941"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.73165912"
                        y3="-4.38945638"
                        z3="-0.04204314"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.15122457"
                        y3="1.84455497"
                        z3="1.30869603"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.96020678"
                        y3="0.47109032"
                        z3="-1.5260168"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.5827998"
                        y3="2.07141899"
                        z3="-1.05637162"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.33112721"
                        y3="1.10108644"
                        z3="0.80372988"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.39277063"
                        y3="2.43162921"
                        z3="0.04620862"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.78660061"
                        y3="1.04605273"
                        z3="-0.53385766"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.12536192"
                        y3="-0.71423828"
                        z3="1.64992207"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.23231921"
                        y3="-2.93918723"
                        z3="1.52873343"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.50031081"
                        y3="-3.09926244"
                        z3="1.2449547"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.92287417"
                        y3="0.45339716"
                        z3="2.44570335"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.06098826"
                        y3="-0.49990073"
                        z3="-1.96343863"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.92072951"
                        y3="0.86069345"
                        z3="-1.76180808"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.70993109"
                        y3="0.63886917"
                        z3="2.1783963"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.71325311"
                        y3="-4.36690401"
                        z3="-0.54526533"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.03134195"
                        y3="-4.53964328"
                        z3="-0.82511484"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.70598207"
                        y3="-5.25459995"
                        z3="0.64389961"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.77176856"
                        y3="2.11696652"
                        z3="2.16999449"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.30686431"
                        y3="0.41907656"
                        z3="-2.56439596"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.76559473"
                        y3="2.5214749"
                        z3="-2.03875171"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.96358488"
                        y3="1.54307526"
                        z3="1.58198662"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.20144195"
                        y3="3.16075242"
                        z3="-0.0773031"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.7731522"
                        y3="1.44323951"
                        z3="-0.7976728"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" 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 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/c1-2-15(17)16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,16H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,6,16,17,12,14,13,15,7,9,8,10,3,4,5,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33O1CC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s3;s4;s3;s4;s6;s7;s8;s9;s10;s12s14;s13s15;s2;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;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-KIMIK2076</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000236713</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Dec-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="0.78526"
                        y3="-1.87307"
                        z3="-1.37822"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.17274"
                        y3="-0.49484"
                        z3="0.56657"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.28861"
                        y3="0.54168"
                        z3="0.3623"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.22116"
                        y3="0.01326"
                        z3="0.14887"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.51143"
                        y3="-1.82958"
                        z3="-0.1511"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.47985"
                        y3="-3.08062"
                        z3="0.72321"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.1064"
                        y3="0.90496"
                        z3="1.46212"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.68684"
                        y3="-0.04165"
                        z3="-1.19029"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.53772"
                        y3="1.13479"
                        z3="-0.90139"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.05998"
                        y3="0.58587"
                        z3="1.13985"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.73166"
                        y3="-4.38946"
                        z3="-0.04204"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.15123"
                        y3="1.84456"
                        z3="1.3087"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.96021"
                        y3="0.47109"
                        z3="-1.52602"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.5828"
                        y3="2.07142"
                        z3="-1.05637"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.33113"
                        y3="1.10109"
                        z3="0.80373"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.39277"
                        y3="2.43163"
                        z3="0.04621"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.7866"
                        y3="1.04605"
                        z3="-0.53386"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.12536"
                        y3="-0.71424"
                        z3="1.64992"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.23232"
                        y3="-2.93919"
                        z3="1.52873"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.50031"
                        y3="-3.09926"
                        z3="1.24496"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.92287"
                        y3="0.4534"
                        z3="2.4457"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.06099"
                        y3="-0.4999"
                        z3="-1.96344"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.92073"
                        y3="0.86069"
                        z3="-1.76181"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.70993"
                        y3="0.63887"
                        z3="2.1784"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.71325"
                        y3="-4.3669"
                        z3="-0.54527"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.03134"
                        y3="-4.53964"
                        z3="-0.82512"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.70598"
                        y3="-5.2546"
                        z3="0.6439"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.77177"
                        y3="2.11697"
                        z3="2.16999"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.30686"
                        y3="0.41908"
                        z3="-2.5644"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.7656"
                        y3="2.52148"
                        z3="-2.03875"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.96359"
                        y3="1.54308"
                        z3="1.58199"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.20144"
                        y3="3.16075"
                        z3="-0.0773"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.77315"
                        y3="1.44324"
                        z3="-0.79767"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" 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 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
               </bondArray>
               <formula concise="C16H16O"/>
               <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/c1-2-15(17)16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,16H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,6,16,17,12,14,13,15,7,9,8,10,3,4,5,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33O1CC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s3;s4;s3;s4;s6;s7;s8;s9;s10;s12s14;s13s15;s2;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;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-12676.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=000236713-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000236713</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">0.000161 0.000035 0.095486 0.030069</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">-5.554891e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1106.9025473139</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="0.785256"
                                 y3="-1.873069"
                                 z3="-1.378222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.172738"
                                 y3="-0.494839"
                                 z3="0.566573">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.288609"
                                 y3="0.541681"
                                 z3="0.362295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.221159"
                                 y3="0.013258"
                                 z3="0.148872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.51143"
                                 y3="-1.829576"
                                 z3="-0.151096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.479854"
                                 y3="-3.080617"
                                 z3="0.723207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.106396"
                                 y3="0.90496"
                                 z3="1.462117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.686837"
                                 y3="-0.041646"
                                 z3="-1.190293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.537721"
                                 y3="1.134786"
                                 z3="-0.90139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.059978"
                                 y3="0.585874"
                                 z3="1.139849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.731659"
                                 y3="-4.389456"
                                 z3="-0.042043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.151225"
                                 y3="1.844555"
                                 z3="1.308696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.960207"
                                 y3="0.47109"
                                 z3="-1.526017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.5828"
                                 y3="2.071419"
                                 z3="-1.056372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.331127"
                                 y3="1.101086"
                                 z3="0.80373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.392771"
                                 y3="2.431629"
                                 z3="0.046209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.786601"
                                 y3="1.046053"
                                 z3="-0.533858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.125362"
                                 y3="-0.714238"
                                 z3="1.649922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.232319"
                                 y3="-2.939187"
                                 z3="1.528733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.500311"
                                 y3="-3.099262"
                                 z3="1.244955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.922874"
                                 y3="0.453397"
                                 z3="2.445703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.060988"
                                 y3="-0.499901"
                                 z3="-1.963439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.92073"
                                 y3="0.860693"
                                 z3="-1.761808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.709931"
                                 y3="0.638869"
                                 z3="2.178396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.713253"
                                 y3="-4.366904"
                                 z3="-0.545265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.031342"
                                 y3="-4.539643"
                                 z3="-0.825115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.705982"
                                 y3="-5.2546"
                                 z3="0.6439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.771769"
                                 y3="2.116967"
                                 z3="2.169994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.306864"
                                 y3="0.419077"
                                 z3="-2.564396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.765595"
                                 y3="2.521475"
                                 z3="-2.038752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.963585"
                                 y3="1.543075"
                                 z3="1.581987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.201442"
                                 y3="3.160752"
                                 z3="-0.077303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.773152"
                                 y3="1.44324"
                                 z3="-0.797673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" 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 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H16O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.17059999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H16O/c1-2-15(17)16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,16H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,6,16,17,12,14,13,15,7,9,8,10,3,4,5,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33O1CC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s3;s4;s3;s4;s6;s7;s8;s9;s10;s12s14;s13s15;s2;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;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 2.461082 0.000000 3.018904 1.536643 0.000000 3.148960 1.541293 2.573658 0.000000 1.258058 1.552831 2.547634 2.547132 0.000000 2.442836 2.608659 3.728992 3.577061 1.526600 0.000000 4.186930 2.549602 1.417870 3.686783 3.553035 4.367660 0.000000 3.082316 2.598073 3.406476 1.418885 3.018112 4.194208 4.724400 0.000000 3.136999 2.583364 1.418002 3.157894 3.225470 4.639830 2.441798 3.444595 0.000000 4.525753 2.545900 3.437961 1.418993 3.756738 4.479676 4.190984 2.441839 4.172697 0.000000 2.849640 3.981312 4.978935 4.820149 2.571649 1.536904 5.673027 5.105982 5.648492 5.826149 0.000000 5.161208 3.859391 2.462213 4.880224 4.753814 5.633502 1.413522 5.762772 2.826950 5.363714 6.822147 0.000000 4.421020 3.889382 4.650069 2.457468 4.385856 5.432095 5.898106 1.413181 4.589336 2.816102 6.281478 6.875435 0.000000 4.346693 3.876600 2.455126 4.489849 4.508643 5.842325 2.816092 4.765793 1.411910 5.346552 6.796947 2.442974 5.788484 0.000000 5.527307 3.857498 4.674373 2.462554 4.926024 5.658330 5.480748 2.825890 5.158900 1.412175 6.882413 6.544358 2.441761 6.275035 0.000000 5.230541 4.382192 2.845929 5.210317 5.147710 6.271225 2.447504 5.783463 2.453764 5.859636 7.322329 1.413108 6.831979 1.414740 6.896012 0.000000 5.489636 4.388811 5.178343 2.848557 5.185443 6.067310 6.223443 2.454181 5.337730 2.448323 7.085289 7.222606 1.413467 6.472532 1.414082 7.334827 0.000000 3.308777 1.106357 2.142069 2.143716 2.153298 2.565972 2.565457 3.435588 3.452947 2.593487 4.091157 3.977399 4.583920 4.595967 3.994841 4.810856 4.813624 0.000000 3.128396 2.832543 3.671538 4.079277 2.138397 1.111341 3.942831 4.930549 4.753528 4.839060 2.195741 5.158954 6.207959 5.797649 6.137954 5.975876 6.732457 2.488059 0.000000 3.168168 2.774206 4.151601 3.377692 2.141187 1.110537 4.782873 4.085008 5.165998 4.002978 2.199708 6.146471 5.145560 6.444969 5.084400 6.869049 5.580996 2.498761 1.762998 0.000000 4.618335 2.737381 2.179604 3.918431 3.734636 4.187906 1.097739 5.147383 3.437392 4.193556 5.573248 2.176454 6.294391 3.913825 5.542572 3.439705 6.467390 2.286414 3.581526 4.464864 0.000000 2.374171 2.814794 3.466199 2.179643 2.743195 4.031421 4.872411 1.095189 3.248606 3.436173 4.694037 5.826326 2.177428 4.551005 3.920958 5.698116 3.444219 3.809166 4.837834 4.167113 5.408580 0.000000 2.763864 2.796125 2.179201 2.992747 3.162193 4.680128 3.435325 2.817845 1.093675 4.168904 5.527875 3.920598 3.907564 2.173931 4.971726 3.442056 4.868386 3.840953 5.036252 5.171192 4.344345 2.412276 0.000000 5.018498 2.725383 3.506980 2.179279 4.056377 4.554921 3.892070 3.436815 4.503139 1.097233 6.014629 5.083394 3.913313 5.562685 2.175230 5.813586 3.440157 2.340616 4.677754 4.038331 3.647345 4.344275 4.742867 0.000000 2.788227 4.313033 5.009810 5.317746 2.835098 2.187425 5.654794 5.539362 5.515998 6.450340 1.103299 6.639816 6.797741 6.516851 7.560719 7.027850 7.716776 4.547770 2.563424 3.116355 5.676718 4.966019 5.425481 6.647878 0.000000 2.843128 4.282392 5.382571 4.805541 2.844884 2.188008 6.280530 4.806870 5.887862 5.852125 1.103598 7.445795 5.846106 7.112901 6.734949 7.815522 6.736973 4.558957 3.114306 2.565116 6.280737 4.321512 5.563044 6.217373 1.775322 0.000000 3.940814 4.790162 5.832292 5.631097 3.521457 2.187150 6.369523 6.022021 6.626007 6.481330 1.104378 7.537849 7.136736 7.751382 7.531171 8.164201 7.827429 4.686586 2.533988 2.542025 6.108073 5.703294 6.574980 6.551663 1.793520 1.792433 0.000000 6.117964 4.727104 3.451867 5.782720 5.620718 6.320188 2.177962 6.763691 3.922888 6.116757 7.514580 1.095955 7.854229 3.438773 7.304096 2.180164 8.098557 4.645695 5.694270 6.805543 2.502378 6.876686 5.016544 5.677489 7.324664 8.230722 8.128223 0.000000 4.838015 4.769260 5.449672 3.446256 5.045773 6.115180 6.764043 2.173686 5.171831 3.912030 6.767121 7.664186 1.095950 6.300199 3.436568 7.466641 2.178608 5.552032 6.973939 5.896321 7.242405 2.499926 4.325705 5.009249 7.223855 6.192176 7.654195 8.683566 0.000000 4.865189 4.754869 3.444720 5.193367 5.251300 6.651050 3.912000 5.207074 2.173516 6.093949 7.475608 3.436908 6.103424 1.095917 6.875117 2.179102 6.882794 5.571982 6.700501 7.282964 5.009737 4.876179 2.497683 6.431087 7.126548 7.691239 8.479739 4.346212 6.447568 0.000000 6.556246 4.721581 5.484157 3.451820 5.865502 6.469944 6.104607 3.921793 6.049647 2.176106 7.738069 7.126437 3.437384 7.077799 1.095920 7.567306 2.180632 4.671142 6.862283 5.801651 6.048455 5.016858 5.958451 2.500450 8.466377 7.632571 8.300196 7.778869 4.345934 7.703822 0.000000 6.221099 5.477990 3.941748 6.273952 6.206852 7.310658 3.442039 6.794551 3.446602 6.878723 8.309409 2.180900 7.786030 2.182939 7.858628 1.095821 8.275822 5.883305 6.971678 7.939938 4.345941 6.682145 4.346366 6.811197 7.942020 8.818830 9.140926 2.514846 8.371205 2.513486 8.487508 0.000000 6.498526 5.484446 6.237249 3.944293 6.249495 7.097354 7.261169 3.447373 6.319258 3.442438 8.055698 8.209360 2.182276 7.387257 2.181971 8.268697 1.095737 5.885650 7.789962 6.562303 7.505734 4.349134 5.804241 4.345955 8.711770 7.634160 8.772691 9.070647 2.514005 7.715930 2.515581 9.165812 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="0.070052"
                                 y3="1.896118"
                                 z3="1.394097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.012664"
                                 y3="0.421736"
                                 z3="-0.575631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.321288"
                                 y3="-0.311238"
                                 z3="-0.24168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.249848"
                                 y3="-0.414723"
                                 z3="-0.289299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.059244"
                                 y3="1.794377"
                                 z3="0.146843">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.306725"
                                 y3="3.004908"
                                 z3="-0.749748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.309987"
                                 y3="-0.456521"
                                 z3="-1.247524">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.847877"
                                 y3="-0.483668"
                                 z3="0.995552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.578503"
                                 y3="-0.83298"
                                 z3="1.051516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.818728"
                                 y3="-1.169247"
                                 z3="-1.347888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.46092"
                                 y3="4.330876"
                                 z3="0.011898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.531574"
                                 y3="-1.112607"
                                 z3="-0.973076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.98472"
                                 y3="-1.294614"
                                 z3="1.21242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.79945"
                                 y3="-1.486143"
                                 z3="1.327487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.952865"
                                 y3="-1.982053"
                                 z3="-1.130359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.780141"
                                 y3="-1.630346"
                                 z3="0.318061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.540925"
                                 y3="-2.048364"
                                 z3="0.153937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.023019"
                                 y3="0.62945"
                                 z3="-1.662264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.535022"
                                 y3="3.056931"
                                 z3="-1.473511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-1.203787"
                                 y3="2.78617"
                                 z3="-1.366778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.12225"
                                 y3="-0.057656"
                                 z3="-2.252856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.434423"
                                 y3="0.10916"
                                 z3="1.818383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.829462"
                                 y3="-0.723545"
                                 z3="1.840873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.363103"
                                 y3="-1.128595"
                                 z3="-2.345221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.440348"
                                 y3="4.546288"
                                 z3="0.610713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.312695"
                                 y3="4.2849"
                                 z3="0.712108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-0.627538"
                                 y3="5.16756"
                                 z3="-0.689422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.283721"
                                 y3="-1.219537"
                                 z3="-1.762986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.43682"
                                 y3="-1.335388"
                                 z3="2.209942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.986239"
                                 y3="-1.883717"
                                 z3="2.331518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.376148"
                                 y3="-2.560697"
                                 z3="-1.95924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.725599"
                                 y3="-2.140012"
                                 z3="0.535257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.422091"
                                 y3="-2.676616"
                                 z3="0.325647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a18" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" 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 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                        </bondArray>
                        <formula concise="C16H16O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.17059999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H16O/c1-2-15(17)16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,16H,2H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,6,16,17,12,14,13,15,7,9,8,10,3,4,5,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33O1CC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s3;s4;s3;s4;s6;s7;s8;s9;s10;s12s14;s13s15;s2;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;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">0.5123563 0.3824803 0.2704902</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= 8323 LenP2D= 27482.</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= 8.95D-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= 199 199 199 200 200 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">-693.279123065852</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.295547595377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016424529525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.478101443345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.182553847968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.478581979681</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000480536335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.569693646627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091111666947</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.584037462286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014343815659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.584506912445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000469450159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.584618672648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111760203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.584622243634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003570985</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.584603376207</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000018867427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.584603254638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000121569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.584603710447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000455809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.584603827708</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000117262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.584603841447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013738</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.584603842407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.584603842473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.584603842471</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-693.584603842449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000022</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">-693.584603842</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.898898153133e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.825883806681e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.335506840211e+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=214523156.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      143788 IEndB=      143788 NGot=   402653184 MDV=   192312641</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   192312641 LenY=   192271396</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= 402652648 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=214389083.</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= 3.35D+02 8.35D+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= 8.56D+01 1.62D+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= 2.07D-01 4.99D-02.</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= 6.50D-05 7.94D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">68 vectors produced by pass 4 Test12= 8.52D-15 1.00D-09 XBig12= 1.39D-08 1.11D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 8.52D-15 1.00D-09 XBig12= 1.25D-12 8.16D-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= 6.75D-16 2.34D-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 474 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 167.25 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">193.960 3.349 147.024 -7.220 -3.732 160.766</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">323.609 10.164 228.683 -23.062 -4.886 367.465</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">PT2244.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-15T22:15:52.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="60">-18.76152 -9.99363 -9.92564 -9.92307 -9.91829 -9.91305 -9.90855 -9.90788 -9.90718 -9.90680 -9.90572 -9.90507 -9.90368 -9.90288 -9.90267 -9.89929 -9.88655 -0.95831 -0.78708 -0.77238 -0.73013 -0.70493 -0.67554 -0.67400 -0.67043 -0.63497 -0.58329 -0.55235 -0.54231 -0.53850 -0.52178 -0.47910 -0.46655 -0.44625 -0.43338 -0.42003 -0.41676 -0.40501 -0.39546 -0.39031 -0.37964 -0.37521 -0.37354 -0.36966 -0.34388 -0.33802 -0.32868 -0.32374 -0.31959 -0.31666 -0.30827 -0.30356 -0.29900 -0.29727 -0.29198 -0.23317 -0.22757 -0.22394 -0.21449 -0.20022</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="142">-0.07183 -0.04457 -0.04006 -0.03277 -0.02545 0.07392 0.08556 0.09129 0.09245 0.09633 0.10298 0.12350 0.12771 0.13209 0.13357 0.13687 0.14379 0.14484 0.15365 0.16608 0.16818 0.17955 0.18202 0.18558 0.18965 0.19470 0.20038 0.21260 0.21635 0.22299 0.23355 0.23561 0.25288 0.25701 0.26704 0.27304 0.27852 0.28391 0.28696 0.29091 0.29909 0.30896 0.32010 0.33244 0.33675 0.33915 0.34687 0.35100 0.35569 0.36314 0.36688 0.37074 0.37293 0.38024 0.38697 0.39324 0.39761 0.40782 0.41408 0.41595 0.41790 0.42503 0.43993 0.44980 0.45567 0.46354 0.46663 0.47293 0.48650 0.49437 0.50451 0.51539 0.53795 0.55054 0.57603 0.58092 0.59098 0.61655 0.62003 0.62526 0.63521 0.63830 0.64348 0.67594 0.69099 0.69463 0.70830 0.72499 0.73064 0.73991 0.81240 0.84920 0.87986 0.88969 0.89724 0.90753 0.91324 0.92350 0.93229 0.93467 0.95591 0.98538 0.99830 1.03218 1.04271 1.05798 1.06668 1.07812 1.08706 1.10036 1.10612 1.12620 1.14512 1.16298 1.19610 1.21028 1.25521 1.29846 1.31172 1.37083 1.38872 1.43003 1.49849 1.51761 1.70256 22.27819 22.37673 22.47300 22.54707 22.55800 22.56156 22.57109 22.57841 22.63901 22.65103 22.66192 22.68828 22.69266 22.71782 22.77327 22.79260 41.54824</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">-0.213156 -0.522345 0.515903 0.487256 0.242741 -0.501189 -0.446317 -0.380301 -0.341320 -0.429347 -0.677212 -0.226460 -0.243530 -0.236208 -0.226437 -0.244495 -0.243624 0.201366 0.237853 0.243063 0.222431 0.273964 0.247652 0.227457 0.234027 0.229088 0.211579 0.224117 0.226671 0.224632 0.225391 0.227585 0.229162</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">-0.213156 -0.320979 0.515903 0.487256 0.242741 -0.020273 -0.223886 -0.106337 -0.093668 -0.201890 -0.002517 -0.002342 -0.016859 -0.011576 -0.001045 -0.016909 -0.014462</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">-1.83714892e-01 -2.89803303e-02 -9.66288159e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.93959583e+02 3.34947274e+00 1.47023874e+02 -7.21956467e+00 -3.73176231e+00 1.60765527e+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">-12.0649 -4.2191 -0.0003 0.0003 0.0007 5.5959 11.9808 17.1681 40.6066</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">11.5329 16.7605 40.5622 62.9598 84.6576 102.1227 132.3095 186.0214 208.8369 232.3053 248.5176 274.6451 277.8464 338.3892 401.8184 405.5502 474.5981 491.6332 493.2986 597.3176 613.1633 615.4900 619.2219 677.1677 698.5057 707.7334 752.7498 755.8089 781.2562 818.0298 842.9643 852.4848 856.2329 863.1633 916.4209 931.1422 968.0322 981.4026 988.6616 989.4267 991.5927 997.9641 1001.0135 1026.7159 1028.2425 1037.9079 1065.2305 1079.1566 1089.3989 1110.4306 1170.6599 1171.6774 1176.2673 1189.2214 1194.5991 1195.0311 1235.3170 1256.6311 1277.8247 1327.9622 1339.5747 1340.9948 1380.9996 1385.7599 1397.4908 1428.3344 1440.2159 1441.8861 1470.0003 1477.7511 1478.7280 1480.7033 1590.2567 1592.7322 1605.8177 1609.5742 1634.6587 2958.5760 2998.2629 3002.1845 3009.0987 3094.8568 3100.6781 3110.8008 3115.8724 3125.8812 3126.8257 3138.4822 3140.0498 3149.3444 3157.5491 3163.3125 3172.3634</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="93">3.9197 3.9711 4.1416 4.4460 2.0645 3.0766 4.7245 1.3584 3.1168 4.1155 4.3447 4.7888 4.1731 6.0029 2.7852 2.8623 3.1905 3.2038 3.7335 3.4961 5.1323 5.9618 4.8145 4.0357 1.7184 1.7695 1.8030 2.2481 1.8933 3.5108 1.2587 2.3391 1.3788 2.8728 1.5557 1.5044 1.3959 1.4270 4.4924 4.5740 1.4016 1.9521 1.6204 2.2457 2.2355 1.9257 1.6754 1.6325 1.6101 2.3764 1.3098 1.0931 1.8238 1.1399 1.1310 2.3478 1.2543 1.4330 1.4589 1.5905 1.2800 1.4411 7.4534 6.0413 1.2102 1.1014 2.1794 2.0814 1.0391 2.2047 1.0720 2.1247 6.0202 6.0271 6.0474 5.9613 7.6264 1.0612 1.0369 1.0959 1.0838 1.1004 1.0998 1.0875 1.0868 1.0866 1.0867 1.0921 1.0927 1.0955 1.0974 1.1014 1.0972</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="93">0.0003 0.0007 0.0040 0.0104 0.0087 0.0189 0.0487 0.0277 0.0801 0.1309 0.1581 0.2128 0.1898 0.4050 0.2649 0.2774 0.4234 0.4562 0.5353 0.7349 1.1369 1.3307 1.0877 1.0903 0.4940 0.5222 0.6019 0.7567 0.6809 1.3842 0.5270 1.0016 0.5956 1.2611 0.7698 0.7685 0.7707 0.8098 2.5872 2.6382 0.8119 1.1454 0.9567 1.3948 1.3925 1.2222 1.1201 1.1201 1.1259 1.7264 1.0576 0.8841 1.4868 0.9498 0.9510 1.9755 1.1277 1.3333 1.4036 1.6526 1.3533 1.5268 8.3751 6.8353 1.3926 1.3239 2.6634 2.5496 1.3230 2.8366 1.3810 2.7447 8.9700 9.0083 9.1878 9.0995 12.0067 5.4726 5.4917 5.8197 5.7818 6.2099 6.2300 6.2004 6.2165 6.2557 6.2596 6.3378 6.3479 6.4016 6.4464 6.4937 6.5060</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="93">1.0017 2.1658 0.1474 0.3326 3.0477 1.1680 1.1306 1.5596 0.5716 3.6575 0.1786 0.3209 1.2762 9.1309 0.1732 0.0428 4.3945 0.6512 7.7630 6.4206 11.5964 5.5401 17.7403 3.0269 44.1176 61.2773 31.8240 37.0359 3.7120 2.2385 0.1123 7.6385 0.6722 0.7601 1.6795 1.0061 0.1880 0.4261 9.7074 1.5747 0.1315 11.7176 12.8497 8.4180 10.6508 40.1241 2.3555 0.5963 19.6951 54.9938 0.3286 0.0252 0.9422 1.2923 0.3322 3.8421 2.5272 1.4701 38.2526 17.8795 3.3321 35.6997 1.2509 0.4484 20.0586 18.0202 18.6453 2.6514 12.4872 43.0908 17.9176 8.5826 3.4532 1.7222 17.7420 7.9593 55.3721 25.3267 28.7282 8.8851 19.2667 27.0739 27.0117 9.6562 6.9831 0.7734 0.6764 18.1421 35.2978 18.4952 37.5972 26.7615 6.1913</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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                        id="a11"
                        x3="0.731659"
                        y3="-4.389456"
                        z3="-0.042043"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.151225"
                        y3="1.844555"
                        z3="1.308696"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.960207"
                        y3="0.47109"
                        z3="-1.526017"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.5828"
                        y3="2.071419"
                        z3="-1.056372"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.331127"
                        y3="1.101086"
                        z3="0.80373"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.392771"
                        y3="2.431629"
                        z3="0.046209"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.786601"
                        y3="1.046053"
                        z3="-0.533858"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.125362"
                        y3="-0.714238"
                        z3="1.649922"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.232319"
                        y3="-2.939187"
                        z3="1.528733"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.500311"
                        y3="-3.099262"
                        z3="1.244955"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.922874"
                        y3="0.453397"
                        z3="2.445703"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.060988"
                        y3="-0.499901"
                        z3="-1.963439"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.92073"
                        y3="0.860693"
                        z3="-1.761808"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-1.709931"
                        y3="0.638869"
                        z3="2.178396"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.713253"
                        y3="-4.366904"
                        z3="-0.545265"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.031342"
                        y3="-4.539643"
                        z3="-0.825115"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.705982"
                        y3="-5.2546"
                        z3="0.6439"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.771769"
                        y3="2.116967"
                        z3="2.169994"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.306864"
                        y3="0.419077"
                        z3="-2.564396"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.765595"
                        y3="2.521475"
                        z3="-2.038752"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.963585"
                        y3="1.543075"
                        z3="1.581987"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.201442"
                        y3="3.160752"
                        z3="-0.077303"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.773152"
                        y3="1.44324"
                        z3="-0.797673"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a18" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" 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 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/c1-2-15(17)16(13-9-5-3-6-10-13)14-11-7-4-8-12-14/h3-12,16H,2H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,6,16,17,12,14,13,15,7,9,8,10,3,4,5,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1/rA:33O1CC3C3C3CC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s2;s1s2;s5;s3;s4;s3;s4;s6;s7;s8;s9;s10;s12s14;s13s15;s2;s6;s6;s7;s8;s9;s10;s11;s11;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
