<?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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000179272</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Oct-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="1.22275"
                        y3="0.30034"
                        z3="-0.17827"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-6.33826"
                        y3="-2.10427"
                        z3="0.54825"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.41481"
                        y3="1.11066"
                        z3="0.0688"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.00063"
                        y3="0.92629"
                        z3="-0.13224"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.56924"
                        y3="0.15089"
                        z3="-0.0223"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.36685"
                        y3="0.54456"
                        z3="-0.38313"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.06584"
                        y3="0.0428"
                        z3="-0.40349"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.21358"
                        y3="2.28148"
                        z3="0.1487"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.60439"
                        y3="1.90404"
                        z3="-0.10102"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.53136"
                        y3="2.75473"
                        z3="0.15924"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.49796"
                        y3="-0.35368"
                        z3="-0.68939"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.39715"
                        y3="-1.20751"
                        z3="0.27548"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.83418"
                        y3="0.63585"
                        z3="-0.38757"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.31764"
                        y3="-0.87599"
                        z3="0.23521"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.48806"
                        y3="-2.07858"
                        z3="0.20755"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.92152"
                        y3="-0.23954"
                        z3="-0.44667"/>
                  <atom elementType="C"
                        id="a17"
                        x3="5.75075"
                        y3="-1.59623"
                        z3="-0.15025"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.1929"
                        y3="-0.6430"
                        z3="1.69978"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.44726"
                        y3="-1.76677"
                        z3="-0.19949"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.33542"
                        y3="1.55183"
                        z3="1.08059"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.45787"
                        y3="1.9037"
                        z3="-0.69968"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.85545"
                        y3="-1.00183"
                        z3="-0.6180"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.60507"
                        y3="2.96009"
                        z3="0.35444"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.62284"
                        y3="2.28319"
                        z3="-0.08929"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.6159"
                        y3="-0.56202"
                        z3="-1.7574"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.71654"
                        y3="3.80774"
                        z3="0.37571"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.40685"
                        y3="-1.57733"
                        z3="0.5482"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.97405"
                        y3="1.68805"
                        z3="-0.62585"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.3523"
                        y3="-3.1349"
                        z3="0.43488"/>
                  <atom elementType="H"
                        id="a30"
                        x3="6.90432"
                        y3="0.13596"
                        z3="-0.72729"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.59985"
                        y3="-2.27528"
                        z3="-0.19983"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.93741"
                        y3="0.40016"
                        z3="1.93423"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.12918"
                        y3="-0.88519"
                        z3="2.23114"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.40258"
                        y3="-1.27379"
                        z3="2.13381"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.42241"
                        y3="-2.09963"
                        z3="-1.25086"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
               </bondArray>
               <formula concise="C 17 H 16 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.1806999999999</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/C17H16O2/c1-14(12-18)10-16-8-5-9-17(11-16)19-13-15-6-3-2-4-7-15/h2-12H,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,10,12,13,9,8,11,7,19,3,14,5,6,4,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.1/rA:35OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;s1;s1;s3;;s4s6;s4;s6;s8s9;s6;s5;s5;s11;s12;s13;s15s16;s14;s2s14;s3;s3;s7;s8;s9;s11;s10;s12;s13;s15;s16;s17;s18;s18;s18;s19;/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-13175.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=000179272.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">000179272</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 12 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="35">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="35">0 0 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="35">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 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="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 3 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">3 4 19 5 20 21 7 8 12 13 7 9 11 22 10 23 10 24 26 14 25 15 27 16 28 18 19 17 29 17 30 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4624 1.375 1.2112 1.504 1.1066 1.1051 1.4103 1.4003 1.4013 1.4031 1.3946 1.4086 1.4765 1.087 1.4002 1.0831 1.3938 1.0868 1.0909 1.3415 1.0945 1.3977 1.0917 1.3972 1.0879 1.4882 1.5028 1.3982 1.089 1.3992 1.0889 1.0884 1.0993 1.1035 1.1004 1.1031</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">3 1 1 1 5 5 20 1 1 7 3 3 12 7 7 9 4 4 6 4 4 10 6 6 10 8 8 9 6 6 14 5 5 15 5 5 16 11 11 18 12 12 17 13 13 17 15 15 16 14 14 14 32 32 33 2 2 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">4 5 20 21 20 21 21 7 8 8 12 13 13 9 11 11 6 22 22 10 23 23 10 24 24 9 26 26 14 25 25 15 27 27 16 28 28 18 19 19 17 29 29 17 30 30 16 31 31 32 33 34 33 34 34 14 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">117.8624 105.1795 108.4746 108.1741 111.397 112.699 110.6391 112.3593 125.634 122.0067 120.7614 119.156 120.0729 120.4972 119.5231 119.966 118.4537 119.5921 121.954 118.1467 121.9748 119.8785 119.7756 119.7943 120.43 121.1197 119.1771 119.7032 124.1942 113.625 122.1808 119.8663 119.5298 120.6004 119.7406 120.4796 119.7797 124.4795 119.3869 116.1332 120.1524 119.8066 120.041 120.2367 119.8194 119.9436 119.9295 120.0627 120.0077 112.2057 111.6174 111.0149 107.625 107.0331 107.0763 122.6535 121.3937 115.9526</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">4 4 4 3 3 1 1 20 20 21 21 1 1 8 8 1 1 7 7 3 3 13 13 3 3 12 12 9 9 11 11 7 7 11 11 7 7 9 9 4 4 23 23 6 6 24 24 6 6 25 25 5 5 27 27 5 5 28 28 11 11 11 19 19 19 11 11 18 18 12 12 29 29 13 13 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">3 3 3 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">5 20 21 7 8 12 13 12 13 12 13 6 22 6 22 10 23 10 23 15 27 15 27 16 28 16 28 4 22 4 22 10 24 10 24 14 25 14 25 9 26 9 26 8 26 8 26 18 19 18 19 17 29 17 29 17 30 17 30 32 33 34 32 33 34 2 35 2 35 16 31 16 31 15 31 15 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">178.912 59.6239 -60.4308 179.2392 -0.8257 -27.5513 153.5853 89.7683 -89.095 -145.184 35.9527 179.6748 -0.141 -0.263 179.9212 -179.7748 0.2311 0.1544 -179.8397 -178.8717 1.8053 -0.0187 -179.3417 178.5618 -1.4937 -0.3096 179.6349 0.1683 179.9795 178.8228 -1.366 0.0274 179.9278 -178.6212 1.2793 103.095 -76.9739 -78.2433 101.6878 0.0502 -179.9745 -179.9556 0.0197 -0.1401 179.8847 179.9601 -0.0151 -0.9811 179.2823 179.0935 -0.6431 0.3143 -179.7292 179.6299 -0.4136 0.3442 -179.8296 -179.6007 0.2255 40.7175 161.618 -79.0019 -139.5382 -18.6376 100.7425 -168.452 11.4225 11.7899 -168.3356 -0.2806 179.8186 179.763 -0.1378 -0.0502 179.8507 -179.8762 0.0247</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">181</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</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">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 10731 NPrTT= 55062 LenC2= 8962 LenP2D= 28745.</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= 222 RedAO= T EigKep= 7.64D-04 NBF= 222</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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 23 out of a maximum of 181</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="99">0.00068 0.00568 0.00716 0.00915 0.00935 0.01491 0.01532 0.01579 0.01874 0.02010 0.02030 0.02062 0.02076 0.02086 0.02089 0.02097 0.02105 0.02106 0.02109 0.02115 0.02116 0.02117 0.02128 0.02134 0.02186 0.02382 0.03633 0.06445 0.06971 0.07275 0.07357 0.07468 0.11333 0.13856 0.15132 0.15772 0.15866 0.15990 0.15999 0.16000 0.16000 0.16003 0.16010 0.16016 0.16069 0.16080 0.16165 0.17308 0.21987 0.21998 0.22018 0.22159 0.22615 0.23042 0.23436 0.23749 0.24013 0.24912 0.25006 0.25648 0.25742 0.27519 0.31338 0.32848 0.33008 0.33117 0.33332 0.33507 0.33785 0.33899 0.34032 0.34351 0.34519 0.34712 0.34792 0.34938 0.34969 0.35026 0.35122 0.35169 0.35742 0.36367 0.37158 0.40644 0.41450 0.41670 0.41857 0.44714 0.44981 0.45377 0.45726 0.45889 0.46058 0.46642 0.48801 0.51024 0.52951 0.64211 0.89387</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.80157502D-08.</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">0.00122890 0.00000176 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000050 0.00000023 0.00000023</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="171">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="171">2.78847 2.65008 2.38715 2.86338 2.10071 2.09565 2.66914 2.67959 2.67722 2.67647 2.68855 2.70461 2.77479 2.07063 2.67374 2.06640 2.65735 2.05940 2.07038 2.61115 2.08497 2.66884 2.06823 2.67073 2.07378 2.85819 2.80642 2.67345 2.07074 2.67136 2.07047 2.07050 2.08993 2.08484 2.08944 2.11725 2.05173 1.89463 1.89423 1.91821 1.93287 1.93289 1.89071 2.01048 2.17722 2.09547 2.11197 2.08828 2.08221 2.06265 2.03994 2.18059 2.11831 2.06157 2.10331 2.07322 2.12105 2.08891 2.09476 2.10568 2.08273 2.12195 2.07535 2.08589 2.29543 1.98076 2.00699 2.09817 2.08019 2.10466 2.10281 2.09245 2.08793 2.23818 2.00977 2.03524 2.09997 2.08991 2.09330 2.09512 2.09172 2.09630 2.08802 2.09800 2.09715 1.94984 1.89917 1.95123 1.88759 1.88335 1.89079 2.17717 2.10277 2.00325 3.07861 0.97660 -1.08818 -3.11183 0.03572 -0.63002 2.55257 1.44786 -1.65273 -2.73737 0.44522 -3.14031 0.00074 -0.00437 3.13668 3.13852 0.00124 0.00315 -3.13413 -3.09646 0.06473 0.00427 -3.11772 3.08891 -0.05646 -0.01239 3.12543 0.00273 -3.13831 -3.14009 0.00206 0.00004 3.13775 -3.14022 -0.00251 3.12020 -0.01852 -0.02271 3.12175 -0.00041 -3.14044 3.13695 -0.00308 -0.00118 3.13883 -3.13894 0.00108 -0.00064 -3.13969 3.13804 -0.00101 0.00620 -3.13532 3.12791 -0.01361 0.01004 3.14143 -3.12779 0.00360 1.08328 -3.11706 -1.02940 -2.06088 0.02196 2.10962 3.13819 -0.00313 -0.00117 3.14070 -0.00860 3.13954 3.13292 -0.00212 0.00051 3.13556 -3.13085 0.00420</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="171">-0.00003 0.00000 0.00007 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00003 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="171">0.00003 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00003 0.00000 -0.00003 0.00004 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00010 0.00009 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00014 -0.00012 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 -0.00009 -0.00005 -0.00005 -0.00005 0.00013 -0.00001 0.00000 0.00000 0.00071 0.00077 0.00076 -0.00102 -0.00115 -0.00016 -0.00012 -0.00022 -0.00018 -0.00019 -0.00015 -0.00019 -0.00009 -0.00006 0.00003 0.00017 0.00007 0.00003 -0.00007 0.00004 0.00003 0.00000 -0.00001 -0.00004 -0.00002 0.00000 0.00002 0.00006 -0.00004 0.00006 -0.00004 -0.00003 0.00001 -0.00003 0.00001 0.00006 0.00001 0.00006 0.00001 0.00000 -0.00005 0.00010 0.00004 -0.00001 0.00005 -0.00004 0.00002 -0.00008 -0.00010 -0.00003 -0.00004 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00040 0.00035 0.00042 0.00041 0.00036 0.00043 0.00016 0.00013 0.00015 0.00012 -0.00001 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="171">-0.00006 0.00001 0.00005 0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00004 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00004 -0.00001 0.00004 0.00003 -0.00005 0.00000 -0.00001 -0.00004 0.00004 0.00000 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00001 -0.00004 -0.00002 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00008 0.00007 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00007 -0.00008 -0.00016 0.00002 0.00014 -0.00001 0.00000 0.00001 0.00057 0.00061 0.00058 -0.00058 -0.00068 -0.00019 -0.00020 -0.00017 -0.00019 -0.00022 -0.00024 -0.00006 -0.00015 0.00003 -0.00006 0.00004 0.00009 -0.00006 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00002 0.00008 -0.00007 0.00002 0.00004 -0.00013 0.00009 -0.00008 -0.00070 -0.00035 -0.00076 -0.00041 0.00008 0.00009 0.00004 0.00005 -0.00007 -0.00008 0.00010 0.00009 -0.00024 -0.00013 -0.00059 -0.00048 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00065 0.00051 0.00068 0.00055 0.00040 0.00057 -0.00020 -0.00013 -0.00011 -0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="171">-0.00003 0.00001 0.00008 0.00002 0.00001 0.00000 0.00005 -0.00002 0.00002 -0.00002 0.00001 0.00004 -0.00002 0.00000 0.00004 0.00000 -0.00004 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00008 0.00004 0.00001 -0.00004 0.00003 0.00001 -0.00005 0.00003 0.00002 0.00000 -0.00009 0.00009 -0.00002 -0.00002 0.00004 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00009 -0.00013 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00007 0.00008 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00013 -0.00002 -0.00013 -0.00021 -0.00003 0.00026 -0.00001 0.00000 0.00001 0.00128 0.00138 0.00134 -0.00159 -0.00182 -0.00035 -0.00033 -0.00039 -0.00037 -0.00041 -0.00038 -0.00025 -0.00025 -0.00003 -0.00003 0.00021 0.00015 -0.00003 -0.00009 0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00004 0.00004 -0.00001 -0.00001 0.00001 -0.00012 0.00007 -0.00006 -0.00064 -0.00035 -0.00069 -0.00040 0.00008 0.00004 0.00014 0.00009 -0.00007 -0.00003 0.00006 0.00010 -0.00032 -0.00023 -0.00061 -0.00052 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00105 0.00086 0.00109 0.00096 0.00077 0.00100 -0.00003 0.00000 0.00004 0.00008 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="171">2.78844 2.65009 2.38723 2.86339 2.10072 2.09565 2.66919 2.67956 2.67724 2.67646 2.68856 2.70465 2.77477 2.07063 2.67378 2.06641 2.65731 2.05940 2.07038 2.61112 2.08500 2.66885 2.06824 2.67075 2.07378 2.85821 2.80639 2.67347 2.07075 2.67136 2.07048 2.07051 2.08994 2.08484 2.08944 2.11725 2.05174 1.89462 1.89424 1.91824 1.93279 1.93292 1.89072 2.01044 2.17725 2.09548 2.11192 2.08831 2.08223 2.06265 2.03985 2.18068 2.11829 2.06155 2.10335 2.07322 2.12103 2.08893 2.09478 2.10566 2.08274 2.12194 2.07535 2.08589 2.29552 1.98063 2.00703 2.09816 2.08020 2.10466 2.10280 2.09245 2.08793 2.23811 2.00985 2.03523 2.09997 2.08992 2.09330 2.09511 2.09172 2.09630 2.08802 2.09800 2.09714 1.94997 1.89915 1.95110 1.88738 1.88332 1.89105 2.17716 2.10277 2.00326 3.07989 0.97798 -1.08684 -3.11343 0.03389 -0.63037 2.55225 1.44747 -1.65310 -2.73778 0.44484 -3.14056 0.00050 -0.00440 3.13665 3.13872 0.00139 0.00312 -3.13421 -3.09644 0.06476 0.00427 -3.11772 3.08889 -0.05646 -0.01238 3.12546 0.00277 -3.13827 -3.14010 0.00204 0.00005 3.13763 -3.14015 -0.00258 3.11956 -0.01887 -0.02341 3.12135 -0.00033 -3.14040 3.13708 -0.00299 -0.00125 3.13881 -3.13888 0.00118 -0.00096 -3.13992 3.13743 -0.00153 0.00620 -3.13533 3.12790 -0.01362 0.01003 3.14143 -3.12781 0.00358 1.08433 -3.11620 -1.02831 -2.05992 0.02272 2.11062 3.13816 -0.00313 -0.00112 3.14078 -0.00859 3.13955 3.13293 -0.00211 0.00050 3.13555 -3.13086 0.00418</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">0.000071 0.000011 0.005722 0.001229</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">-5.995662e-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="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 1 2 3 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 18 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">3 4 19 5 20 21 7 8 12 13 7 9 11 22 10 23 10 24 26 14 25 15 27 16 28 18 19 17 29 17 30 31 32 33 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.4756 1.4024 1.2632 1.5152 1.1116 1.109 1.4125 1.418 1.4167 1.4163 1.4227 1.4312 1.4684 1.0957 1.4149 1.0935 1.4062 1.0898 1.0956 1.3818 1.1033 1.4123 1.0945 1.4133 1.0974 1.5125 1.4851 1.4147 1.0958 1.4136 1.0956 1.0957 1.1059 1.1033 1.1057 1.1204</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="58">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="58">3 1 1 1 5 5 20 1 1 7 3 3 12 7 7 9 4 4 6 4 4 10 6 6 10 8 8 9 6 6 14 5 5 15 5 5 16 11 11 18 12 12 17 13 13 17 15 15 16 14 14 14 32 32 33 2 2 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="58">1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="58">4 5 20 21 20 21 21 7 8 8 12 13 13 9 11 11 6 22 22 10 23 23 10 24 24 9 26 26 14 25 25 15 27 27 16 28 28 18 19 19 17 29 29 17 30 30 16 31 31 32 33 34 33 34 34 14 35 35</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="58">117.5554 108.5544 108.5316 109.9053 110.7452 110.7462 108.3296 115.1923 124.7453 120.0615 121.0072 119.6496 119.3021 118.1813 116.88 124.9386 121.3702 118.1191 120.5107 118.7866 121.527 119.6859 120.0211 120.6467 119.3319 121.5789 118.9086 119.5124 131.5184 113.4893 114.9922 120.2161 119.1862 120.588 120.482 119.8883 119.6293 128.2382 115.1512 116.6105 120.3194 119.7433 119.9374 120.0413 119.847 120.1091 119.6345 120.2068 120.1577 111.7176 108.8144 111.7972 108.1511 107.9079 108.3341 124.7427 120.4797 114.7775</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="58">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">4 4 4 3 3 1 1 20 20 21 21 1 1 8 8 1 1 7 7 3 3 13 13 3 3 12 12 9 9 11 11 7 7 11 11 7 7 9 9 4 4 23 23 6 6 24 24 6 6 25 25 5 5 27 27 5 5 28 28 11 11 11 19 19 19 11 11 18 18 12 12 29 29 13 13 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 1 1 1 1 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">3 3 3 4 4 5 5 5 5 5 5 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 7 7 7 7 9 9 9 9 11 11 11 11 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 19 19 19 19 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">5 20 21 7 8 12 13 12 13 12 13 6 22 6 22 10 23 10 23 15 27 15 27 16 28 16 28 4 22 4 22 10 24 10 24 14 25 14 25 9 26 9 26 8 26 8 26 18 19 18 19 17 29 17 29 17 30 17 30 32 33 34 32 33 34 2 35 2 35 16 31 16 31 15 31 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">176.3914 55.9551 -62.348 -178.2949 2.0465 -36.0975 146.2516 82.9564 -94.6945 -156.8397 25.5094 -179.9263 0.0425 -0.2504 179.7184 179.8237 0.0708 0.1806 -179.5723 -177.4143 3.709 0.2447 -178.632 176.9814 -3.2348 -0.7098 179.074 0.1562 -179.812 -179.914 0.1179 0.0025 179.7797 -179.9212 -0.144 178.7741 -1.0612 -1.3013 178.8634 -0.0237 -179.9339 179.7338 -0.1763 -0.0677 179.8419 -179.8478 0.0618 -0.0368 -179.891 179.7965 -0.0577 0.3555 -179.6408 179.2162 -0.78 0.5753 179.9904 -179.2091 0.2061 62.0676 -178.5945 -58.9803 -118.08 1.258 120.8721 179.8051 -0.1793 -0.0669 179.9487 -0.4928 179.8823 179.5034 -0.1215 0.0291 179.6542 -179.3845</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.222746"
                                 y3="0.300337"
                                 z3="-0.178268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.338256"
                                 y3="-2.104275"
                                 z3="0.548253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.414806"
                                 y3="1.110656"
                                 z3="0.068795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.000629"
                                 y3="0.926287"
                                 z3="-0.13224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.569241"
                                 y3="0.150894"
                                 z3="-0.022299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.366846"
                                 y3="0.544556"
                                 z3="-0.383126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.065844"
                                 y3="0.042795"
                                 z3="-0.403493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.213584"
                                 y3="2.281479"
                                 z3="0.148698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.604388"
                                 y3="1.904038"
                                 z3="-0.101022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.53136"
                                 y3="2.754726"
                                 z3="0.159238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.497963"
                                 y3="-0.353675"
                                 z3="-0.689385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.397147"
                                 y3="-1.207513"
                                 z3="0.275484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.83418"
                                 y3="0.635847"
                                 z3="-0.387565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.317637"
                                 y3="-0.875993"
                                 z3="0.23521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.48806"
                                 y3="-2.07858"
                                 z3="0.207546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.921524"
                                 y3="-0.23954"
                                 z3="-0.446671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.750755"
                                 y3="-1.596225"
                                 z3="-0.150248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.192901"
                                 y3="-0.642998"
                                 z3="1.699783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.447255"
                                 y3="-1.766766"
                                 z3="-0.199494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.335421"
                                 y3="1.551832"
                                 z3="1.080589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.457869"
                                 y3="1.9037"
                                 z3="-0.699676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.855449"
                                 y3="-1.001829"
                                 z3="-0.617999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.605066"
                                 y3="2.960091"
                                 z3="0.354443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.622842"
                                 y3="2.283186"
                                 z3="-0.089293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.615903"
                                 y3="-0.562015"
                                 z3="-1.757402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.716544"
                                 y3="3.807739"
                                 z3="0.375709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.406854"
                                 y3="-1.577325"
                                 z3="0.548195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.97405"
                                 y3="1.688047"
                                 z3="-0.625854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="4.352297"
                                 y3="-3.134896"
                                 z3="0.434876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="6.904316"
                                 y3="0.135958"
                                 z3="-0.727285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.599845"
                                 y3="-2.275277"
                                 z3="-0.199825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.937407"
                                 y3="0.400155"
                                 z3="1.934234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.129177"
                                 y3="-0.885191"
                                 z3="2.23114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.402583"
                                 y3="-1.273794"
                                 z3="2.133814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.422408"
                                 y3="-2.099629"
                                 z3="-1.250863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 16 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.1806999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H16O2/c1-14(12-18)10-16-8-5-9-17(11-16)19-13-15-6-3-2-4-7-15/h2-12H,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,10,12,13,9,8,11,7,19,3,14,5,6,4,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.1/rA:35OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;s1;s1;s3;;s4s6;s4;s6;s8s9;s6;s5;s5;s11;s12;s13;s15s16;s14;s2s14;s3;s3;s7;s8;s9;s11;s10;s12;s13;s15;s16;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 7.967355 0.000000 1.462417 9.337117 0.000000 1.374983 7.057825 2.430789 0.000000 2.356416 10.176926 1.504048 3.654763 0.000000 3.603718 4.863730 4.836207 2.409906 5.960058 0.000000 2.314022 5.771833 3.671281 1.410255 4.651990 1.394556 0.000000 2.468780 7.543612 2.878480 1.400293 4.344928 2.817140 2.458245 0.000000 4.150275 5.516330 5.084349 2.781462 6.418209 1.408616 2.433687 2.433262 0.000000 3.704462 6.845982 4.275906 2.402350 5.729662 2.424262 2.808548 1.400217 1.393842 0.000000 4.793127 3.558597 6.138399 3.765642 7.116528 1.476496 2.480751 4.293433 2.498383 3.774897 0.000000 2.684683 9.780422 2.526187 4.032893 1.401271 6.060291 4.684290 5.022601 6.770667 6.324795 7.014453 0.000000 3.633019 11.541549 2.507405 4.850250 1.403093 7.201606 5.929776 5.336254 7.551338 6.731177 8.396121 2.429542 0.000000 5.678958 2.385283 7.021414 4.692525 7.957616 2.491161 3.438935 5.178838 3.282811 4.577252 1.341476 7.722009 9.296734 0.000000 4.058371 10.831706 3.806424 5.412302 2.422315 7.363387 5.976575 6.412412 8.139980 7.719883 8.219267 1.397664 2.800370 8.887479 0.000000 4.737301 12.440632 3.792862 6.043998 2.421934 8.325618 6.993203 6.659546 8.798044 8.054703 9.423305 2.798385 1.397180 10.281559 2.421753 0.000000 4.909236 12.119827 4.301597 6.280271 2.797820 8.398370 7.015450 7.120344 9.058845 8.488566 9.347373 2.423183 2.424577 10.101477 1.398242 1.399151 0.000000 5.809147 2.839701 7.028315 4.836746 7.990412 3.013847 3.830479 5.176234 3.500523 4.582751 2.504949 7.743135 9.353110 1.488227 8.924503 10.347543 10.159112 0.000000 6.982999 1.211165 8.376368 6.076413 9.219871 3.855496 4.744775 6.625771 4.643963 5.992229 2.456941 8.874785 10.560105 1.502824 9.948537 11.473563 11.199417 2.538407 0.000000 2.094996 9.427787 1.106646 2.705437 2.168248 5.026767 4.006032 2.810379 5.091362 4.153052 6.386872 3.064219 3.039457 7.132474 4.309983 4.289717 4.805177 6.915177 8.556971 0.000000 2.090016 9.746436 1.105134 2.705833 2.183189 5.022485 3.995904 2.828271 5.097532 4.168444 6.369284 3.393056 2.711405 7.382966 4.561061 4.080980 4.836780 7.515039 8.730034 1.818832 0.000000 2.491565 5.712854 3.953334 2.164327 4.611021 2.175039 1.086977 3.432190 3.430760 3.895210 2.721779 4.350309 5.925113 3.567989 5.513076 6.821862 6.649363 4.079149 4.673859 4.425837 4.407590 0.000000 2.782014 8.596225 2.603299 2.177174 4.101202 3.900138 3.446306 1.083067 3.409295 2.155132 5.376381 5.017058 4.882427 6.242016 6.362973 6.256528 6.891505 6.149201 7.699390 2.346190 2.379077 4.333077 0.000000 5.236347 5.199015 6.152480 3.868261 7.501814 2.164878 3.414134 3.417555 1.086802 2.158336 2.707165 7.848458 8.621132 3.250916 9.214111 9.878603 10.144844 3.476825 4.443280 6.115914 6.123040 4.327738 4.304684 0.000000 5.162348 3.886620 6.519377 4.233958 7.425976 2.161776 2.949859 4.826432 3.138180 4.361147 1.094521 7.330223 8.643797 2.135770 8.475565 9.632472 9.559645 3.505940 2.689303 6.923929 6.639973 3.018573 5.889117 3.298152 0.000000 4.609575 7.506124 4.943329 3.391923 6.439755 3.412783 3.899406 2.154041 2.153977 1.090866 4.650295 7.163284 7.318160 5.359363 8.554189 8.683136 9.232552 5.262564 6.732323 4.690884 4.712488 4.986069 2.471605 2.484846 5.220391 0.000000 2.335696 8.760972 2.730408 3.539356 2.159479 5.306406 3.948434 4.681523 6.136279 5.867494 6.155955 1.091702 3.415507 6.768205 2.167652 3.890030 3.416117 6.764310 7.891892 3.174928 3.698286 3.511955 4.885911 7.187988 6.528417 6.784621 0.000000 4.024718 11.988682 2.713973 5.056814 2.168088 7.433387 6.263914 5.278602 7.599659 6.638865 8.714796 3.418084 1.087874 9.677354 3.888216 2.155320 3.408213 9.740398 10.987316 3.145293 2.526484 6.420168 4.654793 8.634155 8.951563 7.089448 4.316427 0.000000 4.687308 10.740715 4.681089 5.980200 3.408607 7.704179 6.336942 7.089872 8.606597 8.329528 8.403912 2.156971 3.889360 8.961599 1.088997 3.409206 2.159992 8.990548 9.914909 5.142971 5.501229 5.725307 7.155213 9.655734 8.655519 9.221416 2.494718 4.977198 0.000000 5.710401 13.491158 4.662561 6.975454 3.408805 9.286541 7.977278 7.485660 9.691943 8.877190 10.413865 3.887248 2.156562 11.308522 3.408281 1.088863 2.159660 11.386205 12.508406 5.113503 4.785036 7.843498 6.987590 10.762838 10.593551 9.434924 4.978891 2.478950 4.308353 0.000000 5.962168 12.960838 5.389921 7.336269 3.886178 9.401415 8.011100 8.204164 10.109122 9.567986 10.290673 3.409298 3.409906 11.015383 2.159694 2.159925 1.088358 11.079540 12.057827 5.871246 5.905054 7.574823 7.978325 11.193531 10.474866 10.319721 4.315999 4.304956 2.488627 2.486960 0.000000 5.576720 3.735932 6.658475 4.477203 7.761438 2.803154 3.720020 4.538103 2.860222 3.805743 2.764914 7.689716 9.076731 2.158660 8.950647 10.162502 10.108960 1.099278 3.395288 6.434551 7.077972 4.240037 5.448217 2.781981 3.828487 4.355785 6.788312 9.360918 9.135855 11.166756 11.079071 0.000000 6.896205 2.404194 8.097581 5.930348 9.045106 4.063131 4.930834 6.207046 4.426436 5.521418 3.387157 8.753667 10.413436 2.154627 9.900018 11.388834 11.160175 1.103454 2.605058 7.936187 8.598306 5.137699 7.154700 4.206194 4.278190 6.091985 7.752620 10.810142 9.908889 12.433824 12.058685 1.777803 0.000000 5.405301 3.438296 6.617546 4.642052 7.435381 3.273245 3.692111 5.172076 3.966135 4.861008 2.970887 7.049405 8.823171 2.144823 8.162134 9.729725 9.439518 1.100404 3.141342 6.482140 7.243620 3.759565 6.095342 4.200336 3.961527 5.635214 6.029583 9.303561 8.154033 10.789136 10.319758 1.768608 1.772459 0.000000 7.146214 2.018816 8.571426 6.308976 9.350079 4.132934 4.928252 6.948721 5.029187 6.379138 2.658402 8.995007 10.650151 2.219508 10.017224 11.523517 11.238520 3.512801 1.103083 8.885536 8.856027 4.739493 8.031701 4.878191 2.425757 7.160737 8.050264 11.082575 9.972881 12.538744 12.069387 4.312655 3.699350 4.027125 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.8555478 0.1315652 0.1177752</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="62">-9.92232 -9.92207 -9.92147 -9.91867 -9.91329 -9.90999 -9.90801 -9.90711 -9.90604 -9.90559 -9.90521 -9.90409 -9.90257 -9.88478 -0.98922 -0.98124 -0.79906 -0.78858 -0.75314 -0.72060 -0.69564 -0.68355 -0.67597 -0.63518 -0.62919 -0.59034 -0.56133 -0.55158 -0.54202 -0.52007 -0.49423 -0.47769 -0.47037 -0.44971 -0.44612 -0.43926 -0.43233 -0.41299 -0.40440 -0.39682 -0.39022 -0.38346 -0.37841 -0.37473 -0.36694 -0.35610 -0.34776 -0.34460 -0.33532 -0.32919 -0.32599 -0.31857 -0.30869 -0.30612 -0.28791 -0.28659 -0.24542 -0.23218 -0.23151 -0.22570 -0.20630 -0.20046</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.09120 -0.04551 -0.03944 -0.03824 -0.02971 0.01058 0.05194 0.08269 0.08769 0.08983 0.09706 0.09868 0.10696 0.11944 0.12800 0.13178 0.13507 0.13742 0.14299 0.14941 0.15699 0.16010 0.16557 0.17569 0.17786 0.18219 0.18656 0.19090 0.20755 0.21339 0.21621 0.22228 0.22931 0.23188 0.23470 0.24019 0.25278 0.25828 0.26680 0.27266 0.28022 0.28940 0.29742 0.30100 0.30808 0.32075 0.32710 0.33298 0.33644 0.34135 0.34602 0.35483 0.35785 0.36063 0.36696 0.37205 0.37607 0.38187 0.38860 0.39414 0.39828 0.40234 0.40503 0.41284 0.41732 0.41960 0.42877 0.43465 0.44025 0.44565 0.45111 0.45787 0.47104 0.48407 0.48555 0.49724 0.50257 0.50528 0.52957 0.54357 0.55563 0.56957 0.59338 0.60729 0.61097 0.61988 0.63401 0.63994 0.64789 0.65317 0.66499 0.68426 0.70238 0.72747 0.73698 0.74426 0.75396 0.77730 0.82309 0.83667 0.84764 0.85863 0.89269 0.90676 0.91216 0.91641 0.92366 0.93515 0.94832 0.96523 0.98104 0.98872 1.01538 1.02741 1.03939 1.04967 1.07603 1.08806 1.12087 1.13756 1.14218 1.14717 1.17032 1.17565 1.19218 1.24879 1.26267 1.28413 1.31686 1.33231 1.33722 1.39189 1.48547 1.49325 1.65521 1.81799 22.27873 22.32953 22.43518 22.51945 22.52539 22.54331 22.55641 22.57015 22.60116 22.64027 22.65488 22.66737 22.68508 22.71021 22.73699 22.78953 22.79613 41.52401 41.57005</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="222">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                     <array dataType="xsd:string"
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                        <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">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>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  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="222">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="222">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34  H  1S|2S|35  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="222">1.13229 0.85935 0.94257 0.90610 0.97204 1.17496 1.30229 0.15342 0.37839 0.46047 1.13248 0.85919 0.97806 0.83699 1.10258 1.06173 1.22883 0.27699 0.35484 0.33672 1.17436 0.81406 0.74467 0.67908 0.76546 0.88194 0.96520 0.06384 0.12938 0.20126 1.17442 0.81396 0.78015 0.26809 0.80428 0.93424 0.81608 -0.08293 -0.09210 0.17717 1.17435 0.81392 0.75642 0.39313 0.90668 0.91159 0.78908 -0.14614 -0.20196 0.17562 1.17434 0.81393 0.75827 0.39589 0.92080 0.91706 0.77899 -0.18213 -0.16313 0.18929 1.17429 0.81397 0.74574 0.57313 0.90911 0.93443 0.80638 0.10672 0.25338 0.24037 1.17426 0.81413 0.74516 0.53136 0.94078 0.90424 0.81872 0.07865 0.10736 0.27775 1.17433 0.81405 0.74859 0.54111 0.94199 0.90138 0.79583 0.21200 0.05606 0.24634 1.17439 0.81407 0.75481 0.52016 0.91910 0.93815 0.76051 -0.04543 0.13939 0.23130 1.17439 0.81390 0.75337 0.57726 0.85055 0.81143 0.94969 0.14479 0.20375 0.17365 1.17436 0.81400 0.75219 0.55314 0.94900 0.91093 0.76842 0.16665 0.06021 0.23133 1.17435 0.81405 0.75095 0.53720 0.91612 0.93472 0.78262 0.06467 0.21775 0.24131 1.17444 0.81398 0.76387 0.36545 0.85277 0.81123 0.91883 0.02066 0.11097 -0.20973 1.17439 0.81410 0.75603 0.50805 0.91443 0.93926 0.76712 -0.04160 0.16386 0.22957 1.17439 0.81412 0.75610 0.50561 0.93300 0.91746 0.77042 0.14073 -0.01931 0.23431 1.17439 0.81414 0.75619 0.51557 0.92831 0.92172 0.77031 0.09262 0.04845 0.22146 1.17413 0.81431 0.71954 0.73976 0.94838 0.93559 0.87468 0.24381 0.22205 0.15439 1.17459 0.81390 0.79853 0.47607 0.82782 0.75787 0.92683 0.11796 0.15598 0.15813 0.51288 0.26199 0.51479 0.25964 0.51406 0.21436 0.52071 0.21855 0.51843 0.22685 0.51406 0.23693 0.51834 0.25262 0.51367 0.22032 0.52040 0.24362 0.51917 0.24911 0.51946 0.24969 0.51929 0.24758 0.51016 0.24112 0.50479 0.23115 0.50778 0.25166 0.51936 0.30176</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.9205 2.5027 -0.6923</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7025</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-128.1956 -102.9728 -113.4195</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.7790 6.5880 2.9901</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.3330 11.8898 1.4432 -8.7790 6.5880 2.9901</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">299.0328 20.1455 -9.9239 48.4792 87.7793 -67.3389 -20.6784 -3.3196 -2.5968 -26.0514</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11048.9028 -1405.5169 -356.5271 -744.4107 380.8377 -171.4725 57.4868 215.5058 38.2515 -1968.1192 -1761.5088 -326.5344 108.3933 105.4876 23.7024</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.386687"
                                 y3="0.086694"
                                 z3="-0.10659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.7346"
                                 y3="-2.08635"
                                 z3="-0.048909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.573668"
                                 y3="0.934796"
                                 z3="0.115181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.132233"
                                 y3="0.633507"
                                 z3="0.199938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.813114"
                                 y3="0.119795"
                                 z3="-0.193821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.298038"
                                 y3="0.186569"
                                 z3="0.273139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.965545"
                                 y3="-0.233521"
                                 z3="0.004583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.080826"
                                 y3="1.954963"
                                 z3="0.66793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.503397"
                                 y3="1.521349"
                                 z3="0.747031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.404258"
                                 y3="2.378034"
                                 z3="0.935195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.363964"
                                 y3="-0.795419"
                                 z3="0.037421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.874409"
                                 y3="-1.261292"
                                 z3="0.115929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.947422"
                                 y3="0.755199"
                                 z3="-0.755599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.732389"
                                 y3="-0.72204"
                                 z3="0.214314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.057312"
                                 y3="-1.99287"
                                 z3="-0.129229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.134393"
                                 y3="0.025366"
                                 z3="-0.99188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.192528"
                                 y3="-1.3519"
                                 z3="-0.678683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.54918"
                                 y3="0.444352"
                                 z3="0.724216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.481936"
                                 y3="-1.953281"
                                 z3="-0.143064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.576202"
                                 y3="1.268711"
                                 z3="1.175488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.522407"
                                 y3="1.83301"
                                 z3="-0.533204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.76483"
                                 y3="-1.246241"
                                 z3="-0.362482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.750723"
                                 y3="2.648383"
                                 z3="0.820983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.507546"
                                 y3="1.886175"
                                 z3="0.962021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.994801"
                                 y3="-1.761358"
                                 z3="-0.347272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.571273"
                                 y3="3.399009"
                                 z3="1.295823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.989484"
                                 y3="-1.755418"
                                 z3="0.528957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.905503"
                                 y3="1.821071"
                                 z3="-1.013354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.09424"
                                 y3="-3.062073"
                                 z3="0.107823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.005657"
                                 y3="0.527319"
                                 z3="-1.427059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.109912"
                                 y3="-1.920822"
                                 z3="-0.866336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.461556"
                                 y3="1.325834"
                                 z3="0.062085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.610763"
                                 y3="0.146271"
                                 z3="0.760955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.238428"
                                 y3="0.750154"
                                 z3="1.740316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.847364"
                                 y3="-2.797173"
                                 z3="-0.517849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 16 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.1806999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H16O2/c1-14(12-18)10-16-8-5-9-17(11-16)19-13-15-6-3-2-4-7-15/h2-12H,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,10,12,13,9,8,11,7,19,3,14,5,6,4,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.1/rA:35OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;s1;s1;s3;;s4s6;s4;s6;s8s9;s6;s5;s5;s11;s12;s13;s15s16;s14;s2s14;s3;s3;s7;s8;s9;s11;s10;s12;s13;s15;s16;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 8.407184 0.000000 1.475596 9.787651 0.000000 1.402361 7.390057 2.461415 0.000000 2.428220 10.776936 1.515234 3.737356 0.000000 3.705586 4.995294 4.931360 2.472110 6.129330 0.000000 2.376529 6.059525 3.728703 1.412450 4.795808 1.422721 0.000000 2.498781 7.817850 2.897000 1.417977 4.390128 2.863408 2.451982 0.000000 4.233161 5.617125 5.149745 2.834452 6.538185 1.431218 2.448630 2.462342 0.000000 3.758314 7.022231 4.310366 2.438192 5.796144 2.457576 2.806907 1.414882 1.406208 0.000000 4.833999 3.610421 6.185076 3.780428 7.238891 1.468353 2.463580 4.329104 2.571291 3.836307 0.000000 2.838194 10.642319 2.552397 4.195378 1.416723 6.341933 4.949127 5.127659 6.986973 6.463762 7.253774 0.000000 3.680618 12.043399 2.534802 4.910591 1.416329 7.340186 6.043063 5.361823 7.639345 6.770245 8.491904 2.444822 0.000000 6.180624 2.437104 7.492223 5.049976 8.596562 2.599056 3.804176 5.386014 3.207021 4.605060 1.381760 8.624235 9.839802 0.000000 4.218837 11.792556 3.847006 5.591297 2.452663 7.681993 6.275987 6.528500 8.383429 7.873352 8.507617 1.412292 2.820691 9.877817 0.000000 4.829929 13.075149 3.838152 6.149487 2.456451 8.528315 7.174195 6.716194 8.937180 8.128956 9.589157 2.826705 1.413289 10.959036 2.444902 0.000000 5.049055 12.963282 4.353774 6.437468 2.839470 8.681161 7.277062 7.218288 9.268621 8.615577 9.599428 2.452202 2.448688 10.979434 1.414729 1.413624 0.000000 6.994598 2.899551 8.160399 5.708686 9.412793 3.292392 4.689040 5.673447 3.230671 4.578648 2.604590 9.596002 10.604958 1.512487 10.916322 11.816362 11.960867 0.000000 7.165250 1.263226 8.561568 6.190962 9.523559 3.858677 4.834994 6.715957 4.662297 6.045692 2.420542 9.385473 10.792709 1.485091 10.539331 11.814171 11.702207 2.550557 0.000000 2.110885 9.972292 1.111646 2.707059 2.173699 5.073803 4.021404 2.790762 5.103893 4.139130 6.390728 3.034621 3.100884 7.635604 4.300710 4.347887 4.835636 8.179550 8.778007 0.000000 2.126377 10.064199 1.108972 2.772947 2.171684 5.157290 4.089691 2.869567 5.195656 4.227522 6.471755 3.438603 2.663050 7.727815 4.607200 4.065022 4.861544 8.286132 8.863279 1.800266 0.000000 2.543859 6.036743 4.016299 2.157426 4.780384 2.192643 1.095730 3.431810 3.451548 3.902332 2.668082 4.663865 6.065486 4.043390 5.874453 7.043607 6.965341 5.189318 4.774844 4.455652 4.507422 0.000000 2.797694 8.899689 2.599551 2.197260 4.099003 3.956716 3.452166 1.093494 3.444556 2.174873 5.422581 5.053720 4.866420 6.464697 6.402409 6.257044 6.918418 6.675020 7.807095 2.315501 2.374347 4.343453 0.000000 5.322930 5.216973 6.213166 3.924021 7.618933 2.196846 3.445515 3.440005 1.089787 2.160201 2.840149 8.069429 8.701483 2.976926 9.465443 10.012359 10.357050 2.510711 4.456552 6.118727 6.212798 4.369077 4.328245 0.000000 4.761372 3.765732 6.204109 3.976577 7.064701 2.159817 2.564366 4.830417 3.495017 4.616180 1.103317 6.902946 8.341385 2.101136 8.058391 9.324703 9.202419 3.540917 2.502873 6.521978 6.587385 2.288744 5.902507 3.909176 0.000000 4.657007 7.652281 4.964554 3.427958 6.477955 3.448744 3.902496 2.168167 2.166941 1.095598 4.731864 7.264021 7.327444 5.305220 8.662636 8.717358 9.313775 4.988033 6.783118 4.664139 4.749306 4.997866 2.486076 2.479767 5.599605 0.000000 2.523144 9.746859 2.753428 3.738863 2.171911 5.638674 4.270057 4.817992 6.399726 6.046108 6.444339 1.094461 3.433191 7.797063 2.183003 3.921044 3.446841 8.819631 8.500336 3.119962 3.771361 3.892146 4.948818 7.460573 6.048097 6.925077 0.000000 4.026457 12.316254 2.737979 5.066211 2.181579 7.497844 6.302916 5.263851 7.621063 6.627227 8.736947 3.440843 1.097396 10.043085 3.918019 2.176049 3.440376 10.687137 11.086119 3.243729 2.431015 6.479561 4.616432 8.642092 8.700131 7.054843 4.340637 0.000000 4.868949 11.870049 4.725284 6.187674 3.443336 8.076310 6.688226 7.229501 8.896091 8.515268 8.756934 2.175055 3.916455 10.101967 1.095789 3.438538 2.179339 11.223072 10.637099 5.122121 5.566604 6.152003 7.209997 9.960198 8.205581 9.358738 2.512907 5.013757 0.000000 5.788835 14.054366 4.710315 7.064159 3.446633 9.463906 8.134404 7.526313 9.804941 8.929281 10.555727 3.922328 2.176951 11.917916 3.439733 1.095645 2.180070 12.738084 12.796171 5.190663 4.754296 8.041100 6.976877 10.866537 10.315674 9.445867 5.016625 2.501118 4.346620 0.000000 6.112499 13.869611 5.449353 7.506633 3.935133 9.708194 8.295691 8.311582 10.337660 9.706532 10.572861 3.445041 3.442342 11.951777 2.182129 2.180607 1.095664 12.975998 12.612645 5.907343 5.936955 7.919627 8.010242 11.426572 10.119293 10.408578 4.353404 4.345434 2.512842 2.513697 0.000000 6.961490 3.643619 8.044908 5.638155 9.356255 3.369023 4.759097 5.451156 3.042709 4.281485 2.983322 9.687949 10.456627 2.179139 11.031635 11.716146 11.980679 1.105941 3.285589 8.114707 8.022173 5.371690 6.396676 2.223065 3.972808 4.577604 9.007339 10.434450 11.431564 12.581199 13.017087 0.000000 8.044588 2.378194 9.240811 6.783815 10.467546 4.340414 5.708313 6.776437 4.331454 5.667347 3.457165 10.598874 11.673148 2.140344 11.895895 12.865693 12.970788 1.103251 2.549435 9.264558 9.377352 6.113603 7.775323 3.563376 4.235847 6.021864 9.789535 11.771896 12.154307 13.796358 13.970608 1.788985 0.000000 6.909659 3.672276 7.981479 5.588414 9.277319 3.334086 4.715710 5.403928 3.010274 4.242531 2.966861 9.472505 10.487190 2.179934 10.817654 11.718842 11.871687 1.105686 3.303783 7.852157 8.159168 5.331082 6.349675 2.211840 3.962270 4.545551 8.685840 10.565458 11.133829 12.649092 12.900010 1.788199 1.790846 0.000000 6.881077 2.070467 8.330669 6.089431 9.144265 4.003429 4.681215 6.834380 5.073829 6.383501 2.552610 8.878622 10.421790 2.203511 9.944874 11.348587 11.135255 3.541575 1.120401 8.631810 8.703583 4.369967 7.923707 5.091059 2.129319 7.239810 7.974788 10.802413 9.964795 12.343946 11.994411 4.208651 3.661800 4.223242 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0291482 0.1152233 0.1048344</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= 210 210 210 210 210 MxSgAt= 35 MxSgA2= 35.</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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= 10731 NPrTT= 55062 LenC2= 8746 LenP2D= 27980.</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= 222 RedAO= T EigKep= 6.45D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 209 209 209 209 209 MxSgAt= 35 MxSgA2= 35.</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">-806.430304701537</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.538322069784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108017368247</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.647130315079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.108808245295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-805.119383781714</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.527746533365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.546585219830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.427201438115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.734245568153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.187660348324</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.738454981985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004209413832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.739019375107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000564393122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.739175681051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000156305944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.739180010072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004329021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.739209761040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029750968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.739209780901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019861</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.739209958513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000177612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.739210004945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046433</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.739210016637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.739210017044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.739210017115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.739210017099</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</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">-806.739210017</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">8.035885190047e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.348291109513e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.502946353072e+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=312081689.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169136 IEndB=      169136 NGot=   402653184 MDV=    96116168</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    96116168 LenY=    96066443</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=  24753 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">1.54243614e+00 9.84648950e-01 -2.72374768e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 6 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">0.009747437 -0.003317631 0.000367285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.054916312 -0.024174476 0.042604509</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004935928 -0.006537022 -0.001566270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003719783 -0.011378359 -0.002016053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001192848 0.011350104 -0.000520617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006837943 -0.003864839 -0.001900701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000175251 0.006815158 0.000488538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002819120 0.002574160 0.000668532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005777334 0.003270140 0.001394502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001682504 0.011394972 0.002321125</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013243325 0.006457935 -0.018981876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008493457 -0.004545839 0.003657518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000192176 0.003009142 -0.000360256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021416316 -0.016423655 0.004989730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001432842 -0.008639109 0.002237389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010316323 0.003556458 -0.002342517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008731109 -0.006296407 -0.000607535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002291865 0.006244098 0.016339068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.051872844 0.026495262 -0.030405213</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000943840 0.004075770 0.001203405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004384872 0.003495253 0.001226718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001740640 -0.003844511 -0.000929770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005775476 0.003950284 0.001186627</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005148563 0.001723739 -0.000369750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005240358 -0.006061606 -0.003559896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000591844 0.003299155 0.000664191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000857700 0.000123293 -0.000295963</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000144177 0.006008174 -0.001468051</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000468594 -0.004475840 0.000977503</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004369075 0.001448105 -0.001406037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004047859 -0.003106969 -0.000407478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002253836 0.002066746 0.000250797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000714947 -0.001675743 -0.002460328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003189579 -0.002288283 0.001496825</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002122702 -0.000727658 -0.012475951</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.054916312</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011179513</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-806.759555697715</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.760216715511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000661017797</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.760219271509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002555997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.760219395253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.760204442418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000014952835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.760204275422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000166996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.760204576332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000300910</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.760204755489</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000179157</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.760204774382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018892</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.760204774964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000583</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.760204775065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.760204775068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-806.760204775</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.026356948073e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.291534538728e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.474963279680e+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=312081689.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169136 IEndB=      169136 NGot=   402653184 MDV=    96116168</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    96116168 LenY=    96066443</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=  24753 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="222">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222</array>
                     <array dataType="xsd:string" dictRef="x:label" size="222">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 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 V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.026356948073D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7394.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Oct  8 02:06:34 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O C 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="35">-0.281875 -0.168412 -0.419240 0.406625 0.427312 0.396682 -0.557533 -0.392399 -0.431680 -0.206447 -0.452767 -0.380216 -0.433732 0.377525 -0.225206 -0.226842 -0.243166 -0.826634 -0.207666 0.225125 0.225570 0.271576 0.260740 0.254713 0.249009 0.229041 0.266018 0.235974 0.231717 0.230846 0.233130 0.248718 0.264060 0.240559 0.178875</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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                               size="222">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="222">1.13234 0.85933 0.94392 0.91502 0.95808 1.17764 1.29241 0.16562 0.38386 0.45358 1.13257 0.85913 0.97983 0.86020 1.06419 1.29870 0.99255 0.21599 0.44306 0.36875 1.17438 0.81408 0.74243 0.68670 0.76703 0.87073 0.96336 0.05943 0.14519 0.19593 1.17445 0.81397 0.77471 0.31679 0.79978 0.92169 0.81426 -0.08658 -0.06657 0.16531 1.17438 0.81395 0.75506 0.41045 0.88491 0.90840 0.79593 -0.11978 -0.20715 0.14567 1.17439 0.81392 0.75872 0.41445 0.91100 0.90066 0.78530 -0.16450 -0.22965 0.15246 1.17433 0.81396 0.74700 0.59768 0.91093 0.91999 0.79637 0.13238 0.22318 0.24490 1.17432 0.81411 0.74751 0.54797 0.93604 0.89356 0.80387 0.08229 0.11230 0.25202 1.17435 0.81400 0.74990 0.57182 0.94562 0.89110 0.78344 0.14267 0.06576 0.23245 1.17441 0.81406 0.75272 0.54540 0.91072 0.92486 0.77022 -0.03127 0.14419 0.23090 1.17444 0.81385 0.75559 0.60898 0.93362 0.90362 0.75010 0.01336 0.18379 0.24130 1.17439 0.81402 0.75226 0.56245 0.92364 0.90693 0.78054 0.14841 0.07792 0.23681 1.17439 0.81406 0.75107 0.55279 0.89988 0.92508 0.78752 0.08150 0.21610 0.22786 1.17444 0.81393 0.75627 0.41376 0.91877 0.87744 0.76897 -0.13029 -0.07896 0.16816 1.17442 0.81414 0.75620 0.51909 0.89498 0.93148 0.77571 -0.01787 0.16232 0.20842 1.17442 0.81415 0.75591 0.51861 0.91119 0.90966 0.78180 0.12276 0.00194 0.23173 1.17443 0.81417 0.75620 0.52968 0.91430 0.90913 0.77734 0.12223 0.03318 0.20735 1.17416 0.81428 0.72088 0.74302 0.93585 0.89228 0.91281 0.24780 0.18924 0.20016 1.17465 0.81391 0.79587 0.48605 0.86700 0.91423 0.70059 0.09120 0.16378 0.18802 0.51081 0.26590 0.51389 0.26244 0.51124 0.23500 0.51637 0.22694 0.51879 0.22797 0.51419 0.27493 0.51567 0.25751 0.51330 0.23037 0.51617 0.25418 0.51580 0.25591 0.51592 0.25549 0.51566 0.25365 0.50688 0.26180 0.50392 0.21716 0.50704 0.26161 0.51217 0.32325</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="35">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O C 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="35">-0.281812 -0.214980 -0.419251 0.372189 0.438185 0.483251 -0.560717 -0.363988 -0.371121 -0.236207 -0.378659 -0.377375 -0.430250 0.317508 -0.218885 -0.222168 -0.238011 -0.830488 -0.195306 0.223290 0.223672 0.253765 0.256689 0.253232 0.210883 0.226822 0.256326 0.229651 0.228294 0.228588 0.230694 0.231324 0.278917 0.231353 0.164585</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">2.13316708e+00 1.18336287e+00 2.55787486e-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">5.4220 3.0078 0.6501</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.2344</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-137.6786 -101.7144 -115.4011</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.6109 -3.7015 2.0754</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-19.4139 16.5503 2.8636 -13.6109 -3.7015 2.0754</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">396.6081 27.6898 -18.8557 45.9673 125.1634 -24.2808 -12.5335 10.2309 -0.9607 -14.2466</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13309.9757 -1235.7878 -339.8892 -1097.8522 89.2366 -170.5843 -87.9674 443.8024 -120.5988 -2214.3595 -2005.0910 -274.9819 -41.9286 132.0663 2.3835</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">-806.7602048</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.366E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.756E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-14.4337499,12.3047136,2.1290363,-10.1193973,-2.7519811,1.5429807</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H16O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.1331671 1.1833629 0.2557875</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="1.38668685"
                        y3="0.08669392"
                        z3="-0.10658959">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000027980 0.000002413 0.000041767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000071094 -0.000003435 0.000009989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000051030 -0.000009755 -0.000028807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000010963 0.000034600 -0.000014435</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000022420 0.000003399 -0.000009397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000019166 -0.000005039 -0.000004810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000024699 -0.000034357 -0.000016235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000016810 -0.000020918 0.000001373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000027320 0.000029392 0.000012933</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000035870 0.000000092 0.000003537</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000032077 0.000038500 0.000006349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000008143 -0.000006280 0.000002163</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000015095 0.000003370 0.000003343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000027571 -0.000032354 0.000005760</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000006902 -0.000007219 0.000001281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000007822 -0.000006666 -0.000002802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000007312 0.000003014 -0.000005278</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000007707 -0.000002515 0.000021912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000049215 0.000016202 -0.000025842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007924 -0.000004089 0.000005845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004914 0.000003105 0.000004260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005278 0.000002045 -0.000002973</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000008006 -0.000002391 0.000003615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000000922 -0.000000337 0.000001939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000023894 -0.000010065 0.000011977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000504 0.000001106 0.000004665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002187 -0.000002041 -0.000001414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001658 0.000003510 0.000000646</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000063 -0.000005386 -0.000003104</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000003125 0.000000846 -0.000002189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000001965 -0.000003767 -0.000004745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000025761 0.000011023 0.000006743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000004882 0.000004931 -0.000028845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000028421 -0.000000259 0.000000628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000005237 -0.000000677 0.000000149</array>
                     </property>
                  </atom>
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                        id="a2"
                        x3="-6.73459997"
                        y3="-2.08634979"
                        z3="-0.04890851"/>
                  <atom elementType="C"
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                        x3="2.57366814"
                        y3="0.93479636"
                        z3="0.11518116"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.13223313"
                        y3="0.63350671"
                        z3="0.19993817"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.81311407"
                        y3="0.11979527"
                        z3="-0.19382051"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.29803782"
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                        z3="0.27313915"/>
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                        id="a7"
                        x3="-0.96554457"
                        y3="-0.23352068"
                        z3="0.00458269"/>
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                        id="a8"
                        x3="-0.08082614"
                        y3="1.95496333"
                        z3="0.66792966"/>
                  <atom elementType="C"
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                        x3="-2.50339697"
                        y3="1.52134873"
                        z3="0.74703137"/>
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                        x3="-1.40425793"
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                        z3="0.93519497"/>
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                        z3="0.1159292"/>
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                        id="a13"
                        x3="4.94742194"
                        y3="0.75519914"
                        z3="-0.75559917"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.73238871"
                        y3="-0.72203995"
                        z3="0.21431392"/>
                  <atom elementType="C"
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                        x3="5.0573116"
                        y3="-1.99287005"
                        z3="-0.12922904"/>
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                        x3="6.13439317"
                        y3="0.0253661"
                        z3="-0.99187958"/>
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                        x3="6.19252806"
                        y3="-1.35190012"
                        z3="-0.67868326"/>
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                        x3="-5.54917977"
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                        z3="0.7242156"/>
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                        z3="-0.143064"/>
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                        z3="0.82098333"/>
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                        id="a28"
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                        z3="-1.0133537"/>
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                        x3="-6.61076344"
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                        x3="-5.23842776"
                        y3="0.7501541"
                        z3="1.74031624"/>
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                        id="a35"
                        x3="-4.847364"
                        y3="-2.79717335"
                        z3="-0.51784862"/>
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               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
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                  <bond atomRefs2="a8 a10" order="S"/>
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                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
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                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.1806999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H16O2/c1-14(12-18)10-16-8-5-9-17(11-16)19-13-15-6-3-2-4-7-15/h2-12H,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,10,12,13,9,8,11,7,19,3,14,5,6,4,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.1/rA:35OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;s1;s1;s3;;s4s6;s4;s6;s8s9;s6;s5;s5;s11;s12;s13;s15s16;s14;s2s14;s3;s3;s7;s8;s9;s11;s10;s12;s13;s15;s16;s17;s18;s18;s18;s19;/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-KIMIK2079</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000179272</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">8-Oct-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">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H16O2)]</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="1.38669"
                        y3="0.08669"
                        z3="-0.10659"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-6.7346"
                        y3="-2.08635"
                        z3="-0.04891"/>
                  <atom elementType="C"
                        id="a3"
                        x3="2.57367"
                        y3="0.9348"
                        z3="0.11518"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.13223"
                        y3="0.63351"
                        z3="0.19994"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.81311"
                        y3="0.1198"
                        z3="-0.19382"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.29804"
                        y3="0.18657"
                        z3="0.27314"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.96555"
                        y3="-0.23352"
                        z3="0.00458"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.08083"
                        y3="1.95496"
                        z3="0.66793"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.5034"
                        y3="1.52135"
                        z3="0.74703"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.40426"
                        y3="2.37803"
                        z3="0.9352"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.36396"
                        y3="-0.79542"
                        z3="0.03742"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.87441"
                        y3="-1.26129"
                        z3="0.11593"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.94742"
                        y3="0.7552"
                        z3="-0.7556"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.73239"
                        y3="-0.72204"
                        z3="0.21431"/>
                  <atom elementType="C"
                        id="a15"
                        x3="5.05731"
                        y3="-1.99287"
                        z3="-0.12923"/>
                  <atom elementType="C"
                        id="a16"
                        x3="6.13439"
                        y3="0.02537"
                        z3="-0.99188"/>
                  <atom elementType="C"
                        id="a17"
                        x3="6.19253"
                        y3="-1.3519"
                        z3="-0.67868"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.54918"
                        y3="0.44435"
                        z3="0.72422"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.48194"
                        y3="-1.95328"
                        z3="-0.14306"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.5762"
                        y3="1.26871"
                        z3="1.17549"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.52241"
                        y3="1.83301"
                        z3="-0.5332"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.76483"
                        y3="-1.24624"
                        z3="-0.36248"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.75072"
                        y3="2.64838"
                        z3="0.82098"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.50755"
                        y3="1.88618"
                        z3="0.96202"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.9948"
                        y3="-1.76136"
                        z3="-0.34727"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.57127"
                        y3="3.39901"
                        z3="1.29582"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.98948"
                        y3="-1.75542"
                        z3="0.52896"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.9055"
                        y3="1.82107"
                        z3="-1.01335"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.09424"
                        y3="-3.06207"
                        z3="0.10782"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.00566"
                        y3="0.52732"
                        z3="-1.42706"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.10991"
                        y3="-1.92082"
                        z3="-0.86634"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.46156"
                        y3="1.32583"
                        z3="0.06209"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.61076"
                        y3="0.14627"
                        z3="0.76096"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.23843"
                        y3="0.75015"
                        z3="1.74032"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.84736"
                        y3="-2.79717"
                        z3="-0.51785"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
               </bondArray>
               <formula concise="C 17 H 16 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.1806999999999</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/C17H16O2/c1-14(12-18)10-16-8-5-9-17(11-16)19-13-15-6-3-2-4-7-15/h2-12H,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,10,12,13,9,8,11,7,19,3,14,5,6,4,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.1/rA:35OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;s1;s1;s3;;s4s6;s4;s6;s8s9;s6;s5;s5;s11;s12;s13;s15s16;s14;s2s14;s3;s3;s7;s8;s9;s11;s10;s12;s13;s15;s16;s17;s18;s18;s18;s19;/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-14296.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=000179272-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">000179272</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 12 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="35">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="35">0 0 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="35">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 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">0.000107 0.000035 0.130338 0.029220</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">-6.427958e-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">1207.1753651135</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">520</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">222</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">67</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">67</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</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="1.386687"
                                 y3="0.086694"
                                 z3="-0.10659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.7346"
                                 y3="-2.08635"
                                 z3="-0.048909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.573668"
                                 y3="0.934796"
                                 z3="0.115181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.132233"
                                 y3="0.633507"
                                 z3="0.199938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.813114"
                                 y3="0.119795"
                                 z3="-0.193821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.298038"
                                 y3="0.186569"
                                 z3="0.273139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.965545"
                                 y3="-0.233521"
                                 z3="0.004583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.080826"
                                 y3="1.954963"
                                 z3="0.66793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.503397"
                                 y3="1.521349"
                                 z3="0.747031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.404258"
                                 y3="2.378034"
                                 z3="0.935195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.363964"
                                 y3="-0.795419"
                                 z3="0.037421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.874409"
                                 y3="-1.261292"
                                 z3="0.115929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.947422"
                                 y3="0.755199"
                                 z3="-0.755599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.732389"
                                 y3="-0.72204"
                                 z3="0.214314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.057312"
                                 y3="-1.99287"
                                 z3="-0.129229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.134393"
                                 y3="0.025366"
                                 z3="-0.99188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.192528"
                                 y3="-1.3519"
                                 z3="-0.678683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.54918"
                                 y3="0.444352"
                                 z3="0.724216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.481936"
                                 y3="-1.953281"
                                 z3="-0.143064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.576202"
                                 y3="1.268711"
                                 z3="1.175488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.522407"
                                 y3="1.83301"
                                 z3="-0.533204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.76483"
                                 y3="-1.246241"
                                 z3="-0.362482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.750723"
                                 y3="2.648383"
                                 z3="0.820983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.507546"
                                 y3="1.886175"
                                 z3="0.962021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.994801"
                                 y3="-1.761358"
                                 z3="-0.347272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.571273"
                                 y3="3.399009"
                                 z3="1.295823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.989484"
                                 y3="-1.755418"
                                 z3="0.528957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.905503"
                                 y3="1.821071"
                                 z3="-1.013354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.09424"
                                 y3="-3.062073"
                                 z3="0.107823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.005657"
                                 y3="0.527319"
                                 z3="-1.427059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.109912"
                                 y3="-1.920822"
                                 z3="-0.866336">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.461556"
                                 y3="1.325834"
                                 z3="0.062085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.610763"
                                 y3="0.146271"
                                 z3="0.760955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.238428"
                                 y3="0.750154"
                                 z3="1.740316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.847364"
                                 y3="-2.797173"
                                 z3="-0.517849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 16 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.1806999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H16O2/c1-14(12-18)10-16-8-5-9-17(11-16)19-13-15-6-3-2-4-7-15/h2-12H,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,10,12,13,9,8,11,7,19,3,14,5,6,4,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.1/rA:35OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;s1;s1;s3;;s4s6;s4;s6;s8s9;s6;s5;s5;s11;s12;s13;s15s16;s14;s2s14;s3;s3;s7;s8;s9;s11;s10;s12;s13;s15;s16;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 8.407184 0.000000 1.475596 9.787650 0.000000 1.402362 7.390057 2.461415 0.000000 2.428220 10.776936 1.515234 3.737356 0.000000 3.705586 4.995294 4.931360 2.472110 6.129330 0.000000 2.376529 6.059524 3.728703 1.412451 4.795808 1.422721 0.000000 2.498781 7.817850 2.897000 1.417976 4.390128 2.863408 2.451983 0.000000 4.233162 5.617125 5.149744 2.834452 6.538185 1.431218 2.448630 2.462342 0.000000 3.758315 7.022231 4.310366 2.438192 5.796145 2.457576 2.806907 1.414882 1.406208 0.000000 4.833999 3.610421 6.185076 3.780428 7.238891 1.468353 2.463579 4.329104 2.571291 3.836307 0.000000 2.838193 10.642319 2.552397 4.195379 1.416723 6.341933 4.949128 5.127659 6.986973 6.463762 7.253775 0.000000 3.680618 12.043399 2.534802 4.910591 1.416329 7.340186 6.043064 5.361823 7.639345 6.770245 8.491904 2.444822 0.000000 6.180625 2.437104 7.492223 5.049976 8.596562 2.599057 3.804176 5.386014 3.207022 4.605061 1.381761 8.624236 9.839802 0.000000 4.218837 11.792556 3.847006 5.591298 2.452663 7.681994 6.275988 6.528500 8.383429 7.873353 8.507617 1.412292 2.820691 9.877817 0.000000 4.829929 13.075149 3.838152 6.149487 2.456451 8.528315 7.174195 6.716194 8.937180 8.128956 9.589157 2.826704 1.413289 10.959036 2.444902 0.000000 5.049054 12.963282 4.353774 6.437468 2.839470 8.681161 7.277062 7.218288 9.268621 8.615577 9.599428 2.452202 2.448688 10.979434 1.414729 1.413624 0.000000 6.994599 2.899551 8.160399 5.708686 9.412793 3.292392 4.689040 5.673448 3.230671 4.578648 2.604590 9.596003 10.604958 1.512487 10.916322 11.816362 11.960868 0.000000 7.165250 1.263226 8.561567 6.190962 9.523559 3.858677 4.834993 6.715956 4.662297 6.045692 2.420542 9.385474 10.792709 1.485091 10.539331 11.814171 11.702207 2.550557 0.000000 2.110885 9.972292 1.111646 2.707059 2.173699 5.073803 4.021404 2.790762 5.103893 4.139130 6.390728 3.034621 3.100883 7.635604 4.300710 4.347886 4.835635 8.179551 8.778007 0.000000 2.126377 10.064199 1.108972 2.772947 2.171684 5.157291 4.089691 2.869567 5.195656 4.227522 6.471755 3.438603 2.663050 7.727815 4.607201 4.065022 4.861543 8.286133 8.863279 1.800265 0.000000 2.543860 6.036743 4.016298 2.157427 4.780384 2.192643 1.095730 3.431810 3.451549 3.902333 2.668082 4.663866 6.065486 4.043390 5.874453 7.043607 6.965341 5.189318 4.774844 4.455651 4.507423 0.000000 2.797694 8.899689 2.599551 2.197260 4.099003 3.956716 3.452167 1.093495 3.444557 2.174874 5.422582 5.053719 4.866420 6.464698 6.402409 6.257043 6.918418 6.675020 7.807095 2.315500 2.374346 4.343453 0.000000 5.322929 5.216973 6.213165 3.924021 7.618932 2.196845 3.445514 3.440005 1.089786 2.160200 2.840149 8.069429 8.701483 2.976927 9.465443 10.012359 10.357050 2.510712 4.456551 6.118727 6.212798 4.369076 4.328245 0.000000 4.761372 3.765732 6.204108 3.976576 7.064700 2.159817 2.564365 4.830417 3.495017 4.616180 1.103317 6.902946 8.341385 2.101136 8.058391 9.324703 9.202418 3.540917 2.502874 6.521978 6.587385 2.288744 5.902507 3.909175 0.000000 4.657008 7.652282 4.964554 3.427958 6.477955 3.448745 3.902497 2.168168 2.166941 1.095599 4.731865 7.264021 7.327445 5.305220 8.662637 8.717359 9.313776 4.988033 6.783118 4.664140 4.749306 4.997867 2.486077 2.479767 5.599605 0.000000 2.523144 9.746859 2.753428 3.738863 2.171911 5.638674 4.270058 4.817992 6.399727 6.046108 6.444339 1.094461 3.433191 7.797063 2.183004 3.921044 3.446841 8.819631 8.500336 3.119962 3.771361 3.892146 4.948817 7.460573 6.048097 6.925078 0.000000 4.026456 12.316253 2.737979 5.066211 2.181579 7.497844 6.302916 5.263850 7.621062 6.627227 8.736946 3.440842 1.097396 10.043084 3.918018 2.176049 3.440375 10.687137 11.086119 3.243728 2.431015 6.479561 4.616431 8.642091 8.700130 7.054843 4.340637 0.000000 4.868948 11.870049 4.725283 6.187674 3.443335 8.076310 6.688225 7.229501 8.896091 8.515268 8.756934 2.175055 3.916455 10.101967 1.095788 3.438538 2.179339 11.223072 10.637098 5.122120 5.566604 6.152002 7.209996 9.960198 8.205581 9.358739 2.512906 5.013757 0.000000 5.788835 14.054367 4.710315 7.064160 3.446634 9.463906 8.134405 7.526313 9.804941 8.929281 10.555727 3.922328 2.176952 11.917916 3.439733 1.095645 2.180071 12.738085 12.796171 5.190663 4.754297 8.041101 6.976876 10.866537 10.315675 9.445868 5.016626 2.501118 4.346621 0.000000 6.112499 13.869611 5.449352 7.506633 3.935133 9.708194 8.295691 8.311582 10.337660 9.706532 10.572861 3.445040 3.442341 11.951777 2.182128 2.180607 1.095664 12.975998 12.612645 5.907342 5.936955 7.919627 8.010241 11.426571 10.119293 10.408579 4.353404 4.345434 2.512842 2.513697 0.000000 6.961491 3.643619 8.044909 5.638155 9.356256 3.369023 4.759098 5.451156 3.042710 4.281485 2.983323 9.687949 10.456627 2.179139 11.031635 11.716147 11.980679 1.105941 3.285589 8.114708 8.022173 5.371691 6.396677 2.223066 3.972809 4.577605 9.007339 10.434450 11.431564 12.581199 13.017087 0.000000 8.044588 2.378195 9.240810 6.783814 10.467546 4.340413 5.708312 6.776437 4.331453 5.667347 3.457164 10.598874 11.673147 2.140343 11.895895 12.865693 12.970788 1.103250 2.549435 9.264558 9.377352 6.113602 7.775323 3.563376 4.235847 6.021864 9.789535 11.771895 12.154306 13.796358 13.970607 1.788984 0.000000 6.909659 3.672276 7.981479 5.588414 9.277319 3.334086 4.715709 5.403928 3.010274 4.242531 2.966861 9.472505 10.487190 2.179934 10.817654 11.718843 11.871687 1.105686 3.303782 7.852157 8.159168 5.331082 6.349675 2.211841 3.962269 4.545551 8.685840 10.565458 11.133828 12.649092 12.900010 1.788198 1.790845 0.000000 6.881077 2.070467 8.330668 6.089431 9.144265 4.003429 4.681214 6.834380 5.073828 6.383501 2.552610 8.878622 10.421790 2.203511 9.944875 11.348587 11.135255 3.541575 1.120401 8.631809 8.703583 4.369967 7.923707 5.091058 2.129319 7.239810 7.974788 10.802413 9.964794 12.343947 11.994411 4.208651 3.661800 4.223242 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H16O2</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="1.418009"
                                 y3="0.114559"
                                 z3="-0.088909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-6.721597"
                                 y3="-1.987078"
                                 z3="-0.192243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.599907"
                                 y3="0.988309"
                                 z3="0.041716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.154023"
                                 y3="0.714822"
                                 z3="0.004047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.844564"
                                 y3="0.125143"
                                 z3="0.00038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.282356"
                                 y3="0.296419"
                                 z3="-0.014109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.941164"
                                 y3="-0.172135"
                                 z3="-0.090247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.070103"
                                 y3="2.104741"
                                 z3="0.173017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.499006"
                                 y3="1.700581"
                                 z3="0.158452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.402114"
                                 y3="2.575932"
                                 z3="0.247959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.34479"
                                 y3="-0.711402"
                                 z3="-0.121767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.859756"
                                 y3="-1.162397"
                                 z3="0.591237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.027339"
                                 y3="0.62917"
                                 z3="-0.593749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.721018"
                                 y3="-0.600955"
                                 z3="-0.06645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="5.044796"
                                 y3="-1.930672"
                                 z3="0.590819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="6.215819"
                                 y3="-0.135573"
                                 z3="-0.58556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="6.227674"
                                 y3="-1.418658"
                                 z3="0.007638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.552864"
                                 y3="0.646832"
                                 z3="0.130216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.463329"
                                 y3="-1.878266"
                                 z3="-0.21793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.530949"
                                 y3="1.533828"
                                 z3="1.007847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.611178"
                                 y3="1.733476"
                                 z3="-0.779514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.731461"
                                 y3="-1.239117"
                                 z3="-0.225152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.759735"
                                 y3="2.813515"
                                 z3="0.241855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.50981"
                                 y3="2.103492"
                                 z3="0.21821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.965034"
                                 y3="-1.736512"
                                 z3="-0.270913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.577603"
                                 y3="3.64961"
                                 z3="0.377401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.938883"
                                 y3="-1.559272"
                                 z3="1.02979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.022346"
                                 y3="1.618979"
                                 z3="-1.067597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.046261"
                                 y3="-2.928005"
                                 z3="1.044777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.124814"
                                 y3="0.264411"
                                 z3="-1.048357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="7.146509"
                                 y3="-2.015496"
                                 z3="0.01005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.40238"
                                 y3="1.372573"
                                 z3="-0.690613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-6.619204"
                                 y3="0.364412"
                                 z3="0.148085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.311725"
                                 y3="1.155238"
                                 z3="1.082012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-4.817559"
                                 y3="-2.782327"
                                 z3="-0.362687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a23" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 16 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">236.1806999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H16O2/c1-14(12-18)10-16-8-5-9-17(11-16)19-13-15-6-3-2-4-7-15/h2-12H,13H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,10,12,13,9,8,11,7,19,3,14,5,6,4,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.1/rA:35OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;s1;s1;s3;;s4s6;s4;s6;s8s9;s6;s5;s5;s11;s12;s13;s15s16;s14;s2s14;s3;s3;s7;s8;s9;s11;s10;s12;s13;s15;s16;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0291482 0.1152233 0.1048344</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= 10731 NPrTT= 55062 LenC2= 8746 LenP2D= 27980.</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= 222 RedAO= T EigKep= 6.45D-04 NBF= 222</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222</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= 209 209 209 209 209 MxSgAt= 35 MxSgA2= 35.</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">-806.475224274647</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.569744666769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094520392122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.625489505156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055744838387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-804.457032295405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.168457209751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.534438880789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.077406585384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.750657849164</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.216218968375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.757638290047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006980440884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.759499072721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001860782674</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.760024750800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000525678079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.760029436523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004685723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.760210837237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000181400714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.760210401529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000435708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.760211158615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000757087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.760211207923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000049308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.760211235259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.760211244083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008824</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.760211244171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.760211244202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-806.760211244202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</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">-806.760211244</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.026356278164e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.291534282877e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.474963078703e+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=312082057.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      169504 IEndB=      169504 NGot=   402653184 MDV=    96115800</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    96115800 LenY=    96066075</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=  24753 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=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 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=11111111111111111111111111111111111</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= 402652608 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=311923009.</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= 24753 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 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 1.04D-14 1.00D-09 XBig12= 9.81D+02 2.42D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 1.04D-14 1.00D-09 XBig12= 3.87D+02 2.76D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 1.04D-14 1.00D-09 XBig12= 6.91D-01 7.39D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 1.04D-14 1.00D-09 XBig12= 4.05D-04 2.20D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">77 vectors produced by pass 4 Test12= 1.04D-14 1.00D-09 XBig12= 5.02D-08 2.11D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 1.04D-14 1.00D-09 XBig12= 3.00D-12 1.75D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.04D-14 1.00D-09 XBig12= 8.53D-16 2.15D-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 510 with 108 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 212.36 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">347.064 22.151 197.134 -8.731 -5.979 92.882</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">647.938 68.127 406.876 -23.255 -17.480 152.893</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">PT2335.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Oct  8 02:16:35 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="67">-18.80446 -18.75521 -9.97976 -9.97652 -9.97142 -9.93678 -9.93138 -9.92850 -9.92696 -9.92387 -9.92356 -9.91886 -9.91609 -9.91564 -9.91491 -9.91365 -9.91333 -9.91104 -9.89426 -0.98154 -0.94361 -0.79772 -0.78581 -0.75007 -0.71928 -0.70031 -0.68363 -0.67957 -0.64170 -0.63064 -0.59335 -0.56302 -0.55464 -0.54413 -0.52410 -0.49506 -0.47445 -0.47132 -0.45281 -0.44703 -0.43717 -0.42070 -0.41461 -0.40457 -0.39659 -0.39096 -0.38443 -0.37973 -0.37782 -0.35738 -0.35705 -0.35087 -0.34399 -0.33319 -0.32851 -0.32624 -0.31535 -0.31361 -0.31010 -0.29980 -0.29315 -0.27002 -0.23375 -0.22995 -0.21839 -0.20792 -0.20194</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.10874 -0.05063 -0.04627 -0.04480 -0.03152 0.01889 0.04158 0.07324 0.08082 0.08942 0.09127 0.09214 0.09621 0.10568 0.12169 0.12506 0.12589 0.13737 0.14012 0.14752 0.14872 0.15539 0.15901 0.16618 0.16920 0.17362 0.18423 0.19894 0.20119 0.21136 0.21603 0.21983 0.22627 0.23361 0.23698 0.24307 0.24639 0.26282 0.27020 0.27987 0.28337 0.28911 0.29531 0.29819 0.30711 0.32060 0.32288 0.32821 0.33194 0.33282 0.33596 0.34634 0.35071 0.35710 0.36177 0.36631 0.36685 0.36955 0.37667 0.38473 0.38635 0.39414 0.39701 0.40013 0.40737 0.41189 0.41925 0.42366 0.42781 0.43006 0.44405 0.44508 0.45356 0.46959 0.47788 0.48231 0.48466 0.49215 0.50193 0.52836 0.53521 0.54788 0.57232 0.59730 0.60166 0.60739 0.62083 0.62182 0.63998 0.65307 0.65874 0.68775 0.70627 0.72409 0.72960 0.73403 0.75914 0.78912 0.80958 0.84580 0.85252 0.87963 0.89650 0.90218 0.90449 0.91597 0.91983 0.94047 0.96220 0.96417 0.97986 0.99030 1.01441 1.03532 1.05962 1.06265 1.06859 1.08178 1.08388 1.12248 1.14803 1.15905 1.16876 1.18445 1.19626 1.23407 1.25200 1.30471 1.30890 1.34347 1.38386 1.43265 1.46997 1.48438 1.67498 1.80302 22.26929 22.32558 22.46138 22.51091 22.51561 22.53376 22.54726 22.58700 22.59524 22.62560 22.64796 22.65242 22.67157 22.71525 22.75287 22.76778 22.77366 41.53424 41.55703</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="35">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O C 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="35">-0.281780 -0.214962 -0.419429 0.372285 0.438326 0.483236 -0.560588 -0.364098 -0.371208 -0.236087 -0.378783 -0.377365 -0.430360 0.317619 -0.218904 -0.222142 -0.238039 -0.830545 -0.195377 0.223331 0.223698 0.253714 0.256683 0.253292 0.210878 0.226765 0.256343 0.229672 0.228289 0.228566 0.230696 0.231351 0.278940 0.231380 0.164604</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O C 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="19">-0.281780 -0.214962 0.027600 0.372285 0.438326 0.483236 -0.306874 -0.107415 -0.117917 -0.009321 -0.167905 -0.121022 -0.200688 0.317619 0.009386 0.006424 -0.007343 -0.088874 -0.030774</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">2.12854192e+00 1.20734356e+00 1.65610838e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.47063624e+02 2.21511773e+01 1.97133695e+02 -8.73066756e+00 -5.97877487e+00 9.28820770e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.7041 -2.1094 -0.0004 -0.0002 0.0009 5.0258 12.6740 17.8177 40.6467</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">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|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="99">9.0201 17.5737 40.5754 44.4683 65.1195 98.5892 117.0558 181.6459 186.9254 200.3897 212.6634 252.1969 267.1652 285.1361 318.7057 339.2942 350.9819 401.1770 447.2201 452.5190 477.8619 493.3750 527.0680 608.2385 612.7927 617.4586 625.1684 690.8932 692.7254 701.9701 743.4704 769.7473 787.4072 822.8792 832.4111 854.1637 873.8105 880.0788 904.2602 915.8193 925.7369 973.4512 977.8753 977.9821 979.2326 990.1133 994.0733 996.3446 1011.6850 1027.8322 1033.7395 1036.4831 1086.5620 1106.2927 1165.5460 1173.0437 1187.3827 1196.0916 1199.1074 1204.4111 1225.6529 1263.2820 1313.7417 1318.4110 1357.2333 1365.1519 1381.6142 1388.5939 1392.1462 1408.8661 1437.7597 1441.4368 1471.8929 1473.3346 1482.7568 1487.2459 1491.3935 1574.0106 1589.1047 1596.7906 1613.7113 1618.5736 1628.4660 2866.6166 2938.5145 2977.0915 3001.8489 3057.1698 3060.5681 3088.4599 3115.4343 3129.1130 3138.8770 3142.4914 3146.2908 3157.7702 3169.1141 3169.7293 3212.2877</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">3.0403 3.8760 4.7745 5.7968 4.9805 4.6245 5.4396 3.9104 5.5311 4.2752 2.3775 2.0246 1.8325 5.0446 3.3404 2.8409 5.2669 2.8204 3.2742 2.9746 2.6275 3.7224 6.9457 3.4096 6.7838 6.7042 6.0195 3.4120 1.9947 2.0751 1.5644 5.9492 1.5287 4.1007 4.0496 1.2516 1.3349 1.4990 3.1216 1.5110 1.6540 1.3372 1.5078 1.4767 4.3520 6.0367 3.6662 1.3463 1.7460 2.1407 1.7947 1.5760 1.5605 1.6757 1.6801 1.0541 1.1090 1.1951 2.1735 1.1862 2.0229 3.7388 1.4214 1.4055 1.6812 1.5386 1.4841 3.3950 2.2114 2.5005 2.1190 2.1592 1.2116 1.1191 2.1133 2.1846 1.0489 5.4156 7.0035 6.1892 6.5532 6.0931 7.1079 1.0853 1.0578 1.0366 1.1030 1.0867 1.0979 1.0984 1.0879 1.0866 1.0883 1.0924 1.0915 1.0959 1.1001 1.0943 1.0925</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0001 0.0007 0.0046 0.0068 0.0124 0.0265 0.0439 0.0760 0.1139 0.1011 0.0634 0.0759 0.0771 0.2416 0.1999 0.1927 0.3823 0.2674 0.3858 0.3589 0.3535 0.5339 1.1368 0.7432 1.5009 1.5060 1.3861 0.9596 0.5640 0.6025 0.5095 2.0769 0.5584 1.6360 1.6532 0.5380 0.6005 0.6841 1.5039 0.7467 0.8352 0.7466 0.8495 0.8321 2.4587 3.4867 2.1346 0.7874 1.0529 1.3324 1.1300 0.9976 1.0855 1.2084 1.3447 0.8546 0.9212 1.0073 1.8413 1.0138 1.7905 3.5154 1.4454 1.4394 1.8247 1.6895 1.6691 3.8570 2.5252 2.9243 2.5807 2.6432 1.5465 1.4313 2.7375 2.8470 1.3746 7.9052 10.4201 9.2978 10.0544 9.4049 11.1057 5.2548 5.3818 5.4133 5.8561 5.9839 6.0593 6.1730 6.2210 6.2687 6.3177 6.3559 6.3663 6.4387 6.5094 6.4777 6.6423</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.0928 0.4949 0.8406 0.3101 0.3704 6.7922 3.2215 8.4362 1.7535 1.4667 0.1861 5.0075 0.3384 5.7855 4.1551 4.5809 1.6000 1.0581 2.7758 1.5146 9.9935 14.9994 1.6080 0.2672 3.4825 2.6715 6.4352 17.0847 28.8903 34.3386 67.0093 16.5924 47.0257 17.2459 11.6058 0.1280 1.0938 4.5978 1.3875 5.9641 23.5085 1.2884 11.4291 5.0225 26.5702 6.1712 166.0468 0.3282 8.6927 8.6914 16.2572 3.5379 7.8940 7.9774 132.5293 0.1779 5.6711 22.8466 121.9611 2.0419 0.9091 320.5171 40.9587 12.7100 15.6515 1.7855 20.6139 16.6933 3.1512 22.1099 37.9612 8.3785 91.2255 1.8290 15.0422 14.9377 18.1453 258.0052 249.1552 0.4136 130.0119 5.6161 17.2404 105.0079 28.6915 13.2295 28.4381 16.8433 16.5578 6.7824 9.5971 0.2693 14.5629 24.6408 2.1542 34.5452 13.5689 14.1649 4.9285</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">8 8 6 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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                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 6 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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                     </list>
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                             dataType="xsd:double"
                             dictRef="cc:molmass">252.11503</scalar>
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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               </property>
               <property dictRef="cc:zeropoint">
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                             units="nonsi:hartree">0.279430</scalar>
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                             dictRef="cc:zpe.thermalcorrenthalpy"
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                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.230479</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-806.480781</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-806.463465</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-806.462520</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-806.529732</scalar>
                  </list>
               </property>
               <property>
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                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">186.211</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">66.208</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">141.458</scalar>
                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.474</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">34.513</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">184.434</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">60.246</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">64.471</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.980</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.049</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.971</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.296</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.604</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.950</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.482</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.935</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.148</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.630</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.865</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.311</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.632</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.858</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.258</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.638</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.839</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.644</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.822</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.664</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.759</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.715</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.733</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.701</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.638</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.468</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.958</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.867592</scalar>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000179272</scalar>
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               </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">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">6.2342</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.5490 -2.8213 -2.1027</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-19.1156 16.9961 2.1195 -13.5490 -2.8213 -2.1027</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">394.1160 9.9355 -0.9403 33.4060 111.9182 -9.1299 -10.1897 -2.5012 6.6916 -15.4951</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-13287.0608 -1268.4670 -216.1568 -1006.3211 -261.8854 -62.3644 -7.4948 1.4458 -3.2440 -2218.8759 -2021.8934 -270.6167 -88.6916 15.7077 30.8715</array>
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                        x3="6.192528"
                        y3="-1.3519"
                        z3="-0.678683"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.54918"
                        y3="0.444352"
                        z3="0.724216"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.481936"
                        y3="-1.953281"
                        z3="-0.143064"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.576202"
                        y3="1.268711"
                        z3="1.175488"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.522407"
                        y3="1.83301"
                        z3="-0.533204"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.76483"
                        y3="-1.246241"
                        z3="-0.362482"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.750723"
                        y3="2.648383"
                        z3="0.820983"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.507546"
                        y3="1.886175"
                        z3="0.962021"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.994801"
                        y3="-1.761358"
                        z3="-0.347272"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.571273"
                        y3="3.399009"
                        z3="1.295823"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.989484"
                        y3="-1.755418"
                        z3="0.528957"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.905503"
                        y3="1.821071"
                        z3="-1.013354"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.09424"
                        y3="-3.062073"
                        z3="0.107823"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.005657"
                        y3="0.527319"
                        z3="-1.427059"/>
                  <atom elementType="H"
                        id="a31"
                        x3="7.109912"
                        y3="-1.920822"
                        z3="-0.866336"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.461556"
                        y3="1.325834"
                        z3="0.062085"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-6.610763"
                        y3="0.146271"
                        z3="0.760955"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.238428"
                        y3="0.750154"
                        z3="1.740316"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-4.847364"
                        y3="-2.797173"
                        z3="-0.517849"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a23" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">236.1806999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H16O2/c1-14(12-18)10-16-8-5-9-17(11-16)19-13-15-6-3-2-4-7-15/h2-12H,13H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,17,15,16,10,12,13,9,8,11,7,19,3,14,5,6,4,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.1/rA:35OO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHHHH/rB:;s1;s1;s3;;s4s6;s4;s6;s8s9;s6;s5;s5;s11;s12;s13;s15s16;s14;s2s14;s3;s3;s7;s8;s9;s11;s10;s12;s13;s15;s16;s17;s18;s18;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
