<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000287238</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Apr-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.02401"
                        y3="1.55044"
                        z3="-2.07435"/>
                  <atom elementType="C"
                        id="a2"
                        x3="0.08594"
                        y3="0.69313"
                        z3="0.2281"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.32616"
                        y3="1.51609"
                        z3="1.52442"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.00793"
                        y3="2.83408"
                        z3="1.11491"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.59756"
                        y3="3.09572"
                        z3="-0.33632"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.18451"
                        y3="1.75519"
                        z3="-0.90615"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.27248"
                        y3="0.01402"
                        z3="0.1458"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.18876"
                        y3="-0.35036"
                        z3="0.10427"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.65144"
                        y3="-0.5937"
                        z3="-1.06468"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.08575"
                        y3="-1.5423"
                        z3="0.84202"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.14316"
                        y3="-0.05263"
                        z3="1.24158"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.32122"
                        y3="-0.13415"
                        z3="-0.69286"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.87949"
                        y3="-1.24699"
                        z3="-1.17377"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.09745"
                        y3="-2.50172"
                        z3="0.77692"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.37314"
                        y3="-0.70911"
                        z3="1.13026"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.33232"
                        y3="-1.09898"
                        z3="-0.75555"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.74479"
                        y3="-1.30794"
                        z3="-0.07565"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.22507"
                        y3="-2.28286"
                        z3="-0.02203"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.94279"
                        y3="0.95438"
                        z3="2.24719"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.63045"
                        y3="1.72869"
                        z3="2.03896"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.10697"
                        y3="2.74482"
                        z3="1.19892"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.71198"
                        y3="3.66231"
                        z3="1.78004"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.40784"
                        y3="3.54914"
                        z3="-0.93515"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.2507"
                        y3="3.80492"
                        z3="-0.40585"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.98185"
                        y3="-0.54026"
                        z3="-1.92909"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.20715"
                        y3="-1.72414"
                        z3="1.46126"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.87108"
                        y3="0.41051"
                        z3="2.19041"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.42632"
                        y3="0.77721"
                        z3="-1.27953"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.16348"
                        y3="-1.71003"
                        z3="-2.11776"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.00654"
                        y3="-3.42429"
                        z3="1.3481"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.04126"
                        y3="-0.75228"
                        z3="1.98844"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.20528"
                        y3="-0.92391"
                        z3="-1.38266"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.7015"
                        y3="-1.81844"
                        z3="-0.16189"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.01191"
                        y3="-3.03216"
                        z3="-0.07343"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
               </bondArray>
               <formula concise="C17H16O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1812999999999</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/C17H16O/c18-16-12-7-13-17(16,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,15,14,16,4,9,11,10,12,5,3,7,8,6,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.1/rA:34O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s2;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s3;s3;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/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-16867.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=000287238.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000287238</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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="34">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="34">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="34">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 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">6 3 6 7 8 4 19 20 5 21 22 6 23 24 9 11 10 12 13 25 14 26 15 27 16 28 17 29 18 30 17 31 18 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.2042 1.5542 1.557 1.5209 1.5233 1.5394 1.1037 1.1068 1.5307 1.1059 1.1027 1.5141 1.1049 1.1079 1.4065 1.4012 1.4056 1.4017 1.3953 1.0947 1.3958 1.0902 1.3986 1.0903 1.399 1.089 1.3994 1.0891 1.3992 1.0889 1.3968 1.0885 1.3968 1.089 1.0878 1.0878</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="63">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 A59 A60 A61 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">3 3 3 6 6 7 2 2 2 4 4 19 3 3 3 5 5 21 4 4 4 6 6 23 1 1 2 2 2 9 2 2 10 7 7 13 8 8 14 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">6 7 8 7 8 8 4 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 2 5 5 9 11 11 10 12 12 13 25 25 14 26 26 15 27 27 16 28 28 17 29 29 18 30 30 17 31 31 18 32 32 15 33 33 16 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">103.6887 114.8102 108.5803 108.7657 111.2371 109.6542 107.4536 111.2898 110.8472 111.2549 109.9986 106.0335 106.2509 110.5393 111.3309 110.6263 111.8103 106.3514 106.1779 112.7929 111.9757 111.0657 109.5285 105.3552 125.4341 124.2561 110.307 118.6945 122.2708 119.0182 119.0251 121.7013 119.2433 120.4472 119.5835 119.9642 120.3511 119.911 119.7353 120.4336 120.3507 119.2152 120.2014 120.8949 118.9008 120.2163 119.7577 120.0259 120.2153 119.8284 119.9561 120.2612 119.7133 120.0255 120.3644 119.6228 120.0126 119.6227 120.1353 120.2419 119.6239 120.1456 120.2303</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="99">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">6 6 6 7 7 7 8 8 8 3 3 7 7 8 8 3 3 6 6 8 8 3 3 6 6 7 7 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 23 23 24 24 2 2 11 11 2 2 9 9 2 2 12 12 2 2 10 10 7 7 25 25 8 8 26 26 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">4 19 20 4 19 20 4 19 20 1 5 1 5 1 5 9 11 9 11 9 11 10 12 10 12 10 12 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 1 2 1 2 1 2 13 25 13 25 15 27 15 27 14 26 14 26 16 28 16 28 17 29 17 29 18 30 18 30 17 31 17 31 18 32 18 32 15 33 15 33 16 34 16 34 13 33 13 33 14 34 14 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">-18.9078 -140.9379 101.3138 -137.4213 100.5485 -17.1997 99.4641 -22.566 -140.3143 -175.1141 5.4754 -52.5066 128.0829 68.3668 -111.0437 171.1874 -10.3051 55.5668 -125.9258 -66.2751 112.2324 80.8339 -97.1486 -165.6826 16.3349 -45.3324 136.6851 25.6389 -94.4307 147.5961 147.6908 27.6212 -90.352 -95.1194 144.811 26.8378 -21.6897 -143.5512 97.8086 98.3234 -23.5381 -142.1783 -143.3414 94.7971 -23.843 -169.4127 10.0062 -46.4558 132.963 69.5015 -111.0796 178.8888 -1.9374 0.3319 179.5057 -178.7756 1.4699 -0.2728 179.9727 -178.2913 2.3046 -0.2585 -179.6626 178.273 -2.3483 0.2948 179.6735 -0.2478 179.7359 -179.4184 0.5652 0.1434 -179.693 179.5486 -0.2878 0.1298 -179.8914 179.8871 -0.1341 -0.2176 179.6287 -179.6086 0.2377 0.0999 -179.9415 -179.8837 0.0748 -0.0623 -179.8811 179.7739 -0.0449 -0.0409 -179.9994 179.9804 0.0219 0.0992 179.9179 -179.7464 0.0722</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">204</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 9870 NPrTT= 50512 LenC2= 9210 LenP2D= 30905.</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= 212 RedAO= T EigKep= 6.75D-04 NBF= 212</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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 11 out of a maximum of 204</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="96">0.00157 0.00334 0.00427 0.00668 0.01434 0.01511 0.01637 0.02025 0.02051 0.02077 0.02082 0.02088 0.02098 0.02107 0.02110 0.02112 0.02115 0.02118 0.02121 0.02125 0.02127 0.02129 0.02131 0.02523 0.03995 0.04540 0.05063 0.05481 0.05613 0.05927 0.06469 0.06783 0.06974 0.07548 0.08612 0.08730 0.09798 0.10835 0.14755 0.15985 0.15997 0.15999 0.16000 0.16001 0.16001 0.16008 0.16021 0.16146 0.16174 0.18989 0.20961 0.21986 0.22001 0.22006 0.22024 0.23690 0.24087 0.25084 0.25572 0.26533 0.27135 0.28706 0.29637 0.30337 0.31204 0.31928 0.32663 0.32782 0.33089 0.33215 0.33459 0.33795 0.33999 0.34787 0.34903 0.34916 0.34948 0.34952 0.35005 0.35072 0.35090 0.35443 0.36453 0.41614 0.41759 0.42011 0.42749 0.45289 0.45345 0.45742 0.45880 0.45976 0.46208 0.46230 0.48751 0.91533</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.59582748D-07.</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">0.00135207 0.00000122 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000239 0.00000217 0.00000217</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="198">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 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="198">2.36540 2.95634 2.96876 2.90734 2.94306 2.92975 2.08386 2.09220 2.92013 2.08819 2.08453 2.90100 2.08590 2.09585 2.68596 2.67885 2.68521 2.67770 2.66527 2.06727 2.66432 2.07226 2.67342 2.06874 2.67494 2.06971 2.67388 2.07098 2.67521 2.07108 2.66822 2.07138 2.66649 2.07105 2.07089 2.07051 1.76317 2.01572 1.90729 1.95659 1.90202 1.91235 1.82739 1.96271 1.91557 1.97212 1.89953 1.88536 1.79866 1.92528 1.95887 1.92903 1.96874 1.88317 1.83359 2.01483 1.94168 1.93015 1.87641 1.86369 2.19706 2.17674 1.90936 2.08225 2.13430 2.06652 2.06251 2.15464 2.06604 2.10791 2.08306 2.09216 2.11155 2.08439 2.08697 2.10948 2.10128 2.07240 2.10692 2.10269 2.07338 2.10111 2.08759 2.09449 2.09802 2.08961 2.09552 2.09885 2.08845 2.09588 2.10162 2.08629 2.09526 2.08243 2.10060 2.10015 2.08214 2.09995 2.10106 -0.62548 -2.77318 1.41081 -2.74031 1.39518 -0.70402 1.37780 -0.76990 -2.86909 -2.84583 0.30248 -0.68983 2.45848 1.43013 -1.70474 3.06679 -0.09187 1.06005 -2.09861 -1.05397 2.07056 1.14871 -1.99472 3.06056 -0.08287 -1.07595 2.06380 0.72737 -1.33228 2.85036 2.86897 0.80932 -1.29123 -1.31996 2.90358 0.80303 -0.51946 -2.65035 1.50573 1.53755 -0.59334 -2.72044 -2.63576 1.51654 -0.61057 -3.00295 0.13201 -0.81799 2.31698 1.21056 -1.93766 3.13863 -0.01334 0.01344 -3.13853 -3.13183 0.00170 -0.00715 3.12638 -3.13182 0.03508 0.01151 -3.10477 3.13000 -0.03363 -0.01343 3.10613 -0.00973 3.13346 -3.14089 0.00230 -0.00114 -3.13373 3.11510 -0.01749 -0.00290 3.13761 -3.13656 0.00395 0.00504 3.14046 -3.11488 0.02054 -0.00055 -3.13780 3.13944 0.00219 -0.00749 -3.14016 3.12507 -0.00761 0.00681 -3.13913 -3.13370 0.00355 0.00556 3.13823 -3.12982 0.00285</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="198">0.00003 0.00000 -0.00003 -0.00001 0.00001 0.00006 -0.00005 0.00005 -0.00003 0.00000 -0.00002 0.00005 0.00003 -0.00003 0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00003 0.00002 -0.00002 0.00000 -0.00005 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 -0.00007 0.00005 0.00006 -0.00005 0.00003 0.00003 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00005 -0.00007 0.00002 0.00009 -0.00009 0.00000 0.00011 -0.00009 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 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 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00003 -0.00003 0.00002 -0.00002 -0.00004 -0.00009 -0.00001 -0.00005 -0.00001 -0.00002 0.00002 0.00001 0.00002 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00002 0.00002 -0.00003 0.00001 -0.00005 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="198">0.00018 -0.00019 -0.00004 0.00000 -0.00008 0.00030 0.00005 -0.00004 -0.00001 -0.00008 -0.00002 0.00013 0.00012 -0.00017 -0.00005 -0.00005 -0.00009 -0.00003 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00004 0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00012 -0.00013 0.00016 0.00001 -0.00018 0.00002 0.00038 0.00016 -0.00014 -0.00021 -0.00022 0.00002 0.00022 -0.00020 -0.00021 0.00000 0.00010 0.00007 0.00020 -0.00046 0.00070 -0.00061 0.00040 -0.00017 0.00001 -0.00010 0.00009 0.00011 -0.00017 0.00006 0.00014 -0.00022 0.00007 -0.00005 0.00003 0.00002 -0.00007 0.00003 0.00004 -0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00003 0.00001 0.00003 -0.00002 0.00000 -0.00003 -0.00001 0.00004 -0.00004 -0.00001 0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00075 0.00067 0.00064 0.00073 0.00065 0.00062 0.00067 0.00058 0.00055 0.00027 0.00007 0.00020 -0.00001 0.00011 -0.00010 0.00030 0.00038 0.00023 0.00030 0.00044 0.00051 0.00108 0.00106 0.00121 0.00119 0.00111 0.00109 -0.00130 -0.00134 -0.00115 -0.00097 -0.00100 -0.00082 -0.00124 -0.00127 -0.00108 0.00136 0.00227 0.00228 0.00125 0.00216 0.00218 0.00141 0.00232 0.00234 -0.00103 -0.00083 -0.00184 -0.00164 -0.00214 -0.00193 0.00004 0.00004 -0.00003 -0.00003 -0.00009 -0.00004 -0.00002 0.00004 0.00023 0.00009 0.00025 0.00011 -0.00017 -0.00039 -0.00019 -0.00041 0.00010 -0.00003 0.00009 -0.00003 -0.00012 -0.00018 0.00002 -0.00004 0.00001 0.00006 -0.00005 0.00001 -0.00001 -0.00014 0.00022 0.00008 -0.00011 -0.00009 0.00002 0.00004 -0.00008 0.00016 -0.00002 0.00022 0.00006 0.00004 0.00000 -0.00002 0.00014 -0.00010 0.00027 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="198">-0.00009 0.00002 -0.00011 0.00006 0.00016 0.00000 -0.00018 0.00015 -0.00014 0.00008 -0.00005 0.00006 0.00005 -0.00001 0.00004 0.00006 0.00011 0.00009 0.00000 -0.00003 0.00003 -0.00004 -0.00001 -0.00001 -0.00003 0.00000 -0.00005 -0.00001 -0.00012 0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00000 -0.00032 -0.00041 0.00018 0.00018 -0.00002 0.00034 0.00013 -0.00005 -0.00027 0.00025 -0.00013 0.00006 -0.00007 0.00054 -0.00034 0.00000 -0.00008 -0.00003 -0.00004 -0.00016 0.00021 -0.00009 0.00007 0.00002 0.00012 -0.00029 0.00018 0.00010 -0.00001 -0.00009 0.00026 -0.00010 -0.00016 0.00007 -0.00002 -0.00005 0.00007 0.00010 -0.00016 0.00002 0.00003 -0.00004 0.00008 -0.00002 -0.00006 -0.00003 0.00006 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00001 -0.00036 -0.00072 -0.00057 -0.00016 -0.00051 -0.00037 -0.00046 -0.00082 -0.00067 0.00113 0.00051 0.00054 -0.00007 0.00108 0.00046 0.00002 -0.00043 0.00057 0.00012 0.00024 -0.00021 -0.00048 -0.00028 -0.00076 -0.00057 -0.00033 -0.00014 0.00013 -0.00008 -0.00019 0.00030 0.00009 -0.00002 0.00044 0.00023 0.00012 0.00031 0.00054 0.00047 0.00090 0.00114 0.00106 0.00080 0.00104 0.00096 -0.00112 -0.00051 -0.00139 -0.00078 -0.00138 -0.00077 -0.00025 -0.00020 0.00018 0.00023 0.00035 0.00021 -0.00010 -0.00024 -0.00022 -0.00018 -0.00041 -0.00037 -0.00003 -0.00001 0.00016 0.00019 -0.00024 0.00007 -0.00029 0.00002 0.00041 0.00018 0.00037 0.00015 0.00007 -0.00008 0.00021 0.00006 0.00008 0.00024 0.00005 0.00021 0.00021 0.00017 -0.00010 -0.00015 -0.00016 -0.00051 0.00007 -0.00028 -0.00013 -0.00009 0.00002 0.00007 -0.00008 0.00027 -0.00024 0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="198">0.00008 -0.00016 -0.00015 0.00006 0.00008 0.00030 -0.00013 0.00012 -0.00015 0.00000 -0.00007 0.00018 0.00017 -0.00018 -0.00001 0.00001 0.00002 0.00006 -0.00001 -0.00004 0.00005 -0.00006 0.00001 -0.00001 -0.00007 0.00006 -0.00005 -0.00001 -0.00013 0.00001 -0.00003 -0.00002 0.00004 -0.00002 0.00000 -0.00001 -0.00019 -0.00053 0.00034 0.00018 -0.00020 0.00037 0.00052 0.00011 -0.00041 0.00003 -0.00035 0.00007 0.00016 0.00035 -0.00055 0.00000 0.00002 0.00003 0.00016 -0.00062 0.00091 -0.00070 0.00047 -0.00015 0.00011 -0.00039 0.00028 0.00021 -0.00019 -0.00003 0.00041 -0.00032 -0.00009 0.00002 0.00001 -0.00003 0.00000 0.00012 -0.00012 0.00001 0.00005 -0.00006 0.00008 -0.00005 -0.00004 0.00000 0.00003 -0.00002 0.00004 -0.00001 -0.00003 -0.00001 -0.00002 0.00003 -0.00003 0.00003 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00002 0.00039 -0.00005 0.00007 0.00058 0.00013 0.00025 0.00020 -0.00024 -0.00012 0.00140 0.00058 0.00074 -0.00008 0.00118 0.00037 0.00032 -0.00005 0.00080 0.00042 0.00068 0.00030 0.00060 0.00078 0.00045 0.00062 0.00078 0.00096 -0.00117 -0.00142 -0.00133 -0.00067 -0.00092 -0.00083 -0.00080 -0.00104 -0.00096 0.00166 0.00281 0.00275 0.00215 0.00330 0.00324 0.00221 0.00336 0.00330 -0.00216 -0.00135 -0.00323 -0.00242 -0.00351 -0.00271 -0.00021 -0.00016 0.00015 0.00020 0.00025 0.00017 -0.00012 -0.00020 0.00001 -0.00009 -0.00016 -0.00026 -0.00020 -0.00040 -0.00002 -0.00022 -0.00015 0.00004 -0.00019 -0.00001 0.00029 0.00000 0.00039 0.00010 0.00008 -0.00002 0.00016 0.00006 0.00008 0.00010 0.00027 0.00030 0.00010 0.00008 -0.00008 -0.00011 -0.00023 -0.00035 0.00006 -0.00006 -0.00007 -0.00005 0.00003 0.00005 0.00005 0.00017 0.00003 0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="198">2.36548 2.95618 2.96861 2.90740 2.94315 2.93005 2.08373 2.09232 2.91998 2.08818 2.08446 2.90118 2.08607 2.09567 2.68595 2.67886 2.68523 2.67776 2.66527 2.06723 2.66437 2.07219 2.67342 2.06873 2.67487 2.06977 2.67383 2.07097 2.67509 2.07109 2.66820 2.07137 2.66653 2.07103 2.07088 2.07050 1.76298 2.01518 1.90763 1.95677 1.90182 1.91272 1.82791 1.96282 1.91516 1.97215 1.89918 1.88544 1.79882 1.92562 1.95832 1.92903 1.96876 1.88321 1.83376 2.01421 1.94259 1.92945 1.87688 1.86354 2.19718 2.17635 1.90964 2.08246 2.13411 2.06649 2.06292 2.15432 2.06595 2.10794 2.08307 2.09213 2.11155 2.08451 2.08685 2.10949 2.10133 2.07234 2.10700 2.10263 2.07334 2.10110 2.08761 2.09447 2.09806 2.08960 2.09549 2.09884 2.08843 2.09591 2.10158 2.08632 2.09527 2.08244 2.10057 2.10017 2.08214 2.09993 2.10108 -0.62509 -2.77323 1.41088 -2.73973 1.39531 -0.70377 1.37801 -0.77013 -2.86921 -2.84444 0.30306 -0.68910 2.45840 1.43131 -1.70437 3.06711 -0.09192 1.06084 -2.09819 -1.05330 2.07086 1.14931 -1.99394 3.06101 -0.08224 -1.07518 2.06476 0.72620 -1.33370 2.84902 2.86830 0.80841 -1.29206 -1.32076 2.90254 0.80207 -0.51780 -2.64754 1.50848 1.53970 -0.59004 -2.71720 -2.63355 1.51990 -0.60727 -3.00511 0.13066 -0.82121 2.31456 1.20705 -1.94036 3.13842 -0.01350 0.01359 -3.13834 -3.13158 0.00187 -0.00727 3.12618 -3.13181 0.03499 0.01135 -3.10503 3.12980 -0.03403 -0.01345 3.10590 -0.00987 3.13350 -3.14108 0.00229 -0.00085 -3.13373 3.11549 -0.01738 -0.00282 3.13759 -3.13640 0.00401 0.00512 3.14055 -3.11460 0.02084 -0.00045 -3.13772 3.13936 0.00208 -0.00772 -3.14051 3.12513 -0.00767 0.00674 -3.13918 -3.13367 0.00360 0.00561 3.13840 -3.12979 0.00300</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">0.000112 0.000024 0.005930 0.001352</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.831762e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">6 3 6 7 8 4 19 20 5 21 22 6 23 24 9 11 10 12 13 25 14 26 15 27 16 28 17 29 18 30 17 31 18 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.2517 1.5644 1.571 1.5385 1.5574 1.5504 1.1027 1.1071 1.5453 1.105 1.1031 1.5351 1.1038 1.1091 1.4213 1.4176 1.4209 1.417 1.4104 1.094 1.4099 1.0966 1.4147 1.0947 1.4155 1.0952 1.415 1.0959 1.4157 1.096 1.412 1.0961 1.411 1.096 1.0959 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">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 A59 A60 A61 A62 A63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">3 3 3 6 6 7 2 2 2 4 4 19 3 3 3 5 5 21 4 4 4 6 6 23 1 1 2 2 2 9 2 2 10 7 7 13 8 8 14 7 7 15 8 8 16 9 9 17 10 10 18 11 11 17 12 12 18 13 13 15 14 14 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">6 7 8 7 8 8 4 19 20 19 20 20 5 21 22 21 22 22 6 23 24 23 24 24 2 5 5 9 11 11 10 12 12 13 25 25 14 26 26 15 27 27 16 28 28 17 29 29 18 30 30 17 31 31 18 32 32 15 33 33 16 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="63">101.0222 115.4921 109.2797 112.1045 108.9778 109.5694 104.7017 112.4551 109.7543 112.9941 108.8351 108.0235 103.0557 110.3101 112.2348 110.5252 112.8002 107.8978 105.0573 115.4415 111.25 110.5895 107.5104 106.7817 125.8824 124.7181 109.3983 119.3039 122.2863 118.4029 118.1731 123.4517 118.3751 120.7746 119.3508 119.872 120.9829 119.4268 119.5746 120.8641 120.3944 118.7399 120.7174 120.475 118.7959 120.3846 119.6099 120.0055 120.2077 119.7258 120.0645 120.2551 119.6595 120.0853 120.4139 119.5354 120.0497 119.3143 120.3558 120.3295 119.2979 120.318 120.3821</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="98">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="98">6 6 6 7 7 7 8 8 8 3 3 7 7 8 8 3 3 6 6 8 8 3 3 6 6 7 7 2 2 2 19 19 19 20 20 20 3 3 3 21 21 21 22 22 22 4 4 23 23 24 24 2 2 11 11 2 2 9 9 2 2 12 12 2 2 10 10 7 7 25 25 8 8 26 26 7 7 27 27 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="98">2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="98">3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="98">4 19 20 4 19 20 4 19 20 1 5 1 5 1 5 9 11 9 11 9 11 10 12 10 12 10 12 5 21 22 5 21 22 5 21 22 6 23 24 6 23 24 6 23 24 1 2 1 2 1 2 13 25 13 25 15 27 15 27 14 26 14 26 16 28 16 28 17 29 17 29 18 30 18 30 17 31 17 31 18 32 18 32 15 33 15 33 16 34 16 34 13 33 13 33 14 34 14</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="98">-35.8375 -158.8916 80.8336 -157.0083 79.9377 -40.3372 78.9423 -44.1117 -164.3866 -163.0543 17.331 -39.5245 140.8608 81.9402 -97.6745 175.714 -5.2636 60.7361 -120.2415 -60.3882 118.6342 65.816 -114.2891 175.3572 -4.7479 -61.6476 118.2473 41.675 -76.334 163.3133 164.3799 46.3709 -73.9818 -75.628 166.3629 46.0103 -29.763 -151.8537 86.2721 88.095 -33.9957 -155.8698 -151.018 86.8913 -34.9829 -172.0564 7.5638 -46.8672 132.7531 69.3602 -111.0195 179.8305 -0.7643 0.77 -179.8248 -179.4407 0.0975 -0.4098 179.1283 -179.4402 2.0102 0.6595 -177.8902 179.336 -1.9269 -0.7693 177.9679 -0.5574 179.5341 -179.9596 0.1319 -0.0653 -179.5494 178.4822 -1.0019 -0.1661 179.7717 -179.7118 0.2261 0.2888 179.9348 -178.4693 1.1768 -0.0315 -179.7827 179.8766 0.1255 -0.4289 -179.9182 179.0535 -0.4358 0.39 -179.8589 -179.5477 0.2035 0.3186 179.8076 -179.3256</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="98">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.024005"
                                 y3="1.550437"
                                 z3="-2.074346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="0.085942"
                                 y3="0.693128"
                                 z3="0.228096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.326164"
                                 y3="1.516085"
                                 z3="1.524421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.00793"
                                 y3="2.834075"
                                 z3="1.114907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.597562"
                                 y3="3.095725"
                                 z3="-0.336315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.184507"
                                 y3="1.755188"
                                 z3="-0.906145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.272481"
                                 y3="0.014016"
                                 z3="0.145803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.188755"
                                 y3="-0.350362"
                                 z3="0.104273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.65144"
                                 y3="-0.593698"
                                 z3="-1.064677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.085751"
                                 y3="-1.542302"
                                 z3="0.84202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.143162"
                                 y3="-0.052629"
                                 z3="1.241582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.321216"
                                 y3="-0.134154"
                                 z3="-0.692856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.87949"
                                 y3="-1.246989"
                                 z3="-1.173769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.097446"
                                 y3="-2.501717"
                                 z3="0.776921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.373141"
                                 y3="-0.709106"
                                 z3="1.130255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.332315"
                                 y3="-1.098978"
                                 z3="-0.75555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.744786"
                                 y3="-1.307941"
                                 z3="-0.075653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.225065"
                                 y3="-2.28286"
                                 z3="-0.022026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.942793"
                                 y3="0.95438"
                                 z3="2.247186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.630446"
                                 y3="1.728686"
                                 z3="2.038961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.106969"
                                 y3="2.744823"
                                 z3="1.198918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.71198"
                                 y3="3.662309"
                                 z3="1.780039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.407841"
                                 y3="3.549144"
                                 z3="-0.935148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.250704"
                                 y3="3.804922"
                                 z3="-0.40585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.981854"
                                 y3="-0.540262"
                                 z3="-1.929094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.207151"
                                 y3="-1.724144"
                                 z3="1.461255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.871081"
                                 y3="0.410514"
                                 z3="2.190412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.426316"
                                 y3="0.777211"
                                 z3="-1.279525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.163482"
                                 y3="-1.710027"
                                 z3="-2.117758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.006542"
                                 y3="-3.424285"
                                 z3="1.348102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.041258"
                                 y3="-0.752275"
                                 z3="1.988439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.205275"
                                 y3="-0.923912"
                                 z3="-1.382657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.701503"
                                 y3="-1.818438"
                                 z3="-0.161894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.011911"
                                 y3="-3.032162"
                                 z3="-0.073427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C17H16O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1812999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H16O/c18-16-12-7-13-17(16,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,15,14,16,4,9,11,10,12,5,3,7,8,6,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.1/rA:34O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s2;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s3;s3;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.459330 0.000000 3.615926 1.554163 0.000000 3.589422 2.494023 1.539352 0.000000 2.407283 2.520474 2.455862 1.530656 0.000000 1.204198 1.556981 2.446403 2.434476 1.514054 0.000000 2.974617 1.520947 2.590842 3.753954 3.636816 2.502217 0.000000 3.135316 1.523286 2.498901 3.345851 3.524080 2.542204 2.488409 0.000000 2.874942 2.519063 3.881434 4.855148 4.381822 2.985481 1.406481 3.080968 0.000000 4.393380 2.524612 3.224341 4.385567 4.810208 3.839500 2.910000 1.405561 3.468077 0.000000 4.249238 2.559729 2.939121 4.275335 4.462450 3.646776 1.401163 3.533240 2.419375 3.578359 0.000000 3.201003 2.555190 3.408788 3.715254 3.678345 2.860180 3.693232 1.401652 4.016395 2.421797 4.866145 0.000000 4.097612 3.810914 5.019066 6.083186 5.625867 4.297996 2.431847 4.357516 1.395277 4.457999 2.793313 5.340133 0.000000 5.389827 3.815022 4.454091 5.456368 5.900873 4.961178 4.252485 2.430330 4.591968 1.395794 4.919014 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                  <module cmlx:templateRef="l601.grossorbpop">
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               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.012252"
                                 y3="0.742106"
                                 z3="0.256475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.241529"
                                 y3="2.628561"
                                 z3="1.231893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.818433"
                                 y3="3.097427"
                                 z3="-0.178427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.145509"
                                 y3="1.875696"
                                 z3="-0.819685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.352623"
                                 y3="-0.001106"
                                 z3="0.122242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.162437"
                                 y3="-0.268876"
                                 z3="0.1031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.64775"
                                 y3="-0.690893"
                                 z3="-1.084957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.26733"
                                 y3="-1.32399"
                                 z3="1.049055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.304296"
                                 y3="-0.041856"
                                 z3="1.172103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.128936"
                                 y3="-0.192355"
                                 z3="-0.930268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.865517"
                                 y3="-1.385298"
                                 z3="-1.240132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.314074"
                                 y3="-2.265464"
                                 z3="0.973102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.522801"
                                 y3="-0.744419"
                                 z3="1.020243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.181891"
                                 y3="-1.13529"
                                 z3="-1.006739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.811029"
                                 y3="-1.41593"
                                 z3="-0.187912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.282143"
                                 y3="-2.172814"
                                 z3="-0.055664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.469155"
                                 y3="0.917907"
                                 z3="2.428722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.770346"
                                 y3="2.065867"
                                 z3="1.842973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.248247"
                                 y3="2.173844"
                                 z3="1.20322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.261564"
                                 y3="3.450351"
                                 z3="1.967458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.635991"
                                 y3="3.471109"
                                 z3="-0.81902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.060406"
                                 y3="3.905119"
                                 z3="-0.122934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.923018"
                                 y3="-0.672118"
                                 z3="-1.904189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.508915"
                                 y3="-1.420116"
                                 z3="1.835233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.104228"
                                 y3="0.465989"
                                 z3="2.12105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.061886"
                                 y3="0.586923"
                                 z3="-1.69694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.076691"
                                 y3="-1.904297"
                                 z3="-2.181976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.370982"
                                 y3="-3.075398"
                                 z3="1.70925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.242987"
                                 y3="-0.766127"
                                 z3="1.846293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.918249"
                                 y3="-1.058513"
                                 z3="-1.814821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.755535"
                                 y3="-1.958591"
                                 z3="-0.307698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.095584"
                                 y3="-2.904259"
                                 z3="-0.117186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C17H16O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1812999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H16O/c18-16-12-7-13-17(16,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,15,14,16,4,9,11,10,12,5,3,7,8,6,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.1/rA:34O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s2;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s3;s3;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.517931 0.000000 3.625670 1.564429 0.000000 3.653232 2.466195 1.550357 0.000000 2.472299 2.535097 2.423598 1.545266 0.000000 1.251714 1.570998 2.419762 2.444798 1.535144 0.000000 3.024117 1.538498 2.624155 3.856954 3.795365 2.579537 0.000000 3.268200 1.557403 2.545952 3.110558 3.395526 2.546539 2.529347 0.000000 3.027262 2.554952 3.933772 4.973379 4.610339 3.142217 1.421350 3.080053 0.000000 4.623428 2.556221 3.125409 3.956862 4.610548 3.871519 3.077850 1.420950 3.667766 0.000000 4.239085 2.589679 2.979089 4.439321 4.629305 3.694018 1.417585 3.634906 2.438569 3.796778 0.000000 3.262155 2.620355 3.628473 3.663331 3.620131 2.867585 3.642198 1.416977 3.812587 2.437351 4.908783 0.000000 4.222703 3.860933 5.084776 6.252183 5.898604 4.458378 2.461889 4.390340 1.410402 4.724888 2.817567 5.144287 0.000000 5.646424 3.869216 4.420861 5.016853 5.685382 5.006592 4.392716 2.463643 4.734018 1.409899 5.129656 2.820440 5.700988 0.000000 5.167249 3.888066 4.392237 5.841287 5.919705 4.868967 2.463451 4.797786 2.819672 4.825152 1.414713 6.004282 2.439681 6.031991 0.000000 4.601188 3.914445 4.791984 4.789891 4.918123 4.280262 4.808617 2.461831 4.850674 2.815571 6.003432 1.415518 6.057072 2.439298 7.015293 0.000000 5.165896 4.391503 5.278041 6.625865 6.465477 5.185376 2.853363 5.112316 2.451559 5.227645 2.451115 6.109943 1.414954 6.291784 1.411964 7.046287 0.000000 5.644958 4.409902 5.120993 5.373557 5.818968 5.178092 5.121429 2.853654 5.249703 2.449567 6.103826 2.452966 6.310062 1.415663 7.035990 1.411046 7.134665 0.000000 4.584583 2.231887 1.102729 2.226050 3.416069 3.402096 3.079498 2.701410 4.406298 2.750758 3.192533 3.907732 5.466743 3.956818 4.547840 4.834972 5.532950 4.861855 0.000000 3.909850 2.200915 1.107145 2.176622 2.770270 2.822181 2.751788 3.494830 4.116107 4.034051 2.691759 4.603940 5.079943 5.388020 4.018781 5.829961 5.049075 6.163920 1.788093 0.000000 4.068701 2.838319 2.194076 1.105021 2.192332 2.933009 4.343407 2.890697 5.349884 3.636042 5.063194 3.188244 6.692387 4.445756 6.469523 4.087295 7.178895 4.641892 2.498880 3.087531 0.000000 4.555862 3.447414 2.216906 1.103085 2.219401 3.390175 4.706522 4.161527 5.910266 4.861875 5.054054 4.734813 7.120740 5.896361 6.432998 5.793238 7.352381 6.308387 2.693316 2.461900 1.785237 0.000000 2.760839 3.364647 3.397736 2.252050 1.103811 2.183318 4.676972 3.880985 5.308101 5.159320 5.641928 3.698153 6.635179 6.048121 6.911346 4.862505 7.345166 5.928439 4.292805 3.853747 2.479356 2.811598 0.000000 2.841738 3.186515 2.902541 2.204587 1.109076 2.147385 4.161172 4.322939 4.996660 5.493068 4.779911 4.660461 6.147981 6.660061 5.980337 5.994206 6.580713 6.879345 3.949868 2.817408 3.089117 2.453432 1.776336 0.000000 2.579785 2.738246 4.278671 5.041305 4.496708 2.968039 2.177439 2.922487 1.093951 3.734194 3.430558 3.239308 2.173223 4.614793 3.913617 4.227319 3.440852 4.832444 4.820834 4.643392 5.273747 6.062738 4.989233 5.009101 0.000000 5.075535 2.727508 3.006175 4.158429 4.955687 4.247709 2.900562 2.180076 3.702766 1.096590 3.202109 3.432180 4.565729 2.171746 4.168395 3.911871 4.770226 3.439889 2.412502 3.713307 4.042433 4.930053 5.677979 5.691547 4.073476 0.000000 4.744345 2.815892 2.585622 4.081839 4.555658 3.961883 2.185937 3.909380 3.438783 3.964922 1.094730 5.259623 3.912080 5.319776 2.165459 6.347458 3.433088 6.380781 2.630816 2.101471 4.764790 4.500952 5.627078 4.642060 4.346619 3.235368 0.000000 2.597641 2.853412 3.901909 3.663241 3.186642 2.470427 3.913320 2.186674 3.970987 3.438516 5.262158 1.095242 5.327066 3.915206 6.351715 2.167212 6.385899 3.434963 4.434798 4.768626 3.311189 4.718850 3.044775 4.182564 3.246196 4.349273 5.652272 0.000000 4.690432 4.726551 6.058411 7.130802 6.648568 5.150414 3.450213 5.085900 2.172021 5.444891 3.913455 5.621038 1.095913 6.256621 3.434901 6.414235 2.180378 6.710297 6.465014 6.105870 7.513039 8.044285 7.277501 6.915949 2.496746 5.406383 5.007992 5.731179 0.000000 6.660847 4.729028 5.127181 5.834268 6.639089 5.988453 5.082825 3.452081 5.444599 2.172863 5.599029 3.916323 6.243094 1.095968 6.375333 3.434850 6.676100 2.181695 4.481191 6.026478 5.275004 6.624415 7.056140 7.577815 5.448222 2.494618 5.721757 5.011015 6.796342 0.000000 6.148422 4.764599 4.999887 6.479298 6.681655 5.774562 3.451349 5.701279 3.915755 5.595569 2.176608 6.974231 3.436104 6.782737 1.096128 7.962719 2.178720 7.888206 5.037805 4.481008 7.154934 6.934944 7.721427 6.649630 5.009705 4.796707 2.483523 7.357762 4.345415 7.006861 0.000000 5.028142 4.793885 5.688186 5.481041 5.436772 4.881951 5.714230 3.449123 5.625673 3.911474 6.976774 2.175846 6.815904 3.435495 7.969032 1.095953 7.906726 2.177368 5.814649 6.717450 4.727114 6.457047 5.168926 6.510229 4.857485 5.007715 7.354279 2.483434 7.055448 4.345220 8.949582 0.000000 6.143818 5.487329 6.343548 7.705652 7.526563 6.243726 3.949228 6.168166 3.445216 6.206319 3.445614 7.134642 2.184093 7.191244 2.181117 8.010569 1.095865 8.044481 6.561982 6.058331 8.271205 8.404669 8.402064 7.590159 4.346490 5.709338 4.336684 7.408566 2.516820 7.490166 2.514826 8.849638 0.000000 6.657678 5.505445 6.175299 6.370067 6.838400 6.240558 6.178073 3.949319 6.230686 3.443310 7.128399 3.447207 7.212848 2.184162 7.999903 2.180686 8.045785 1.095665 5.851632 7.226455 5.562666 7.263503 6.869315 7.915196 5.776002 4.344975 7.403104 4.338192 7.530260 2.517818 8.829418 2.513999 8.903532 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5624610 0.3720521 0.2965457</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= 208 208 209 209 209 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 9870 NPrTT= 50512 LenC2= 9201 LenP2D= 30766.</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= 212 RedAO= T EigKep= 7.33D-04 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34.</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">-731.315860334965</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.381205971574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065345636609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.544268829678</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.163062858105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.776675006128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.767593823551</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.538429521932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.761754515804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.625407041463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086977519531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.625830966136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000423924673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.625943371897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000112405761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.625957771293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014399395</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.625978113531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020342238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.625978328151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000214620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.625978537676</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000209526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.625978701335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000163658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.625978727384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.625978729150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.625978729174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.625978729229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</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">-731.625978729</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.286749670670e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.231908396647e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.506269945804e+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=259882017.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155994 IEndB=      155994 NGot=   939524096 MDV=   684473772</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473772 LenY=   684428387</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=  22578 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.82522277e-01 2.58170408e-01 9.76968098e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">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">-0.011952208 -0.011836582 -0.073239568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001517188 0.005077631 0.007940820</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004959568 -0.001619607 0.010547210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008335656 0.007025279 0.005975518</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003158751 0.012919925 0.002556724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012346457 0.012306095 0.058544141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002614536 0.003228485 0.000627033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002557169 0.002980337 -0.004773064</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006058028 -0.002180634 -0.009828612</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004485679 -0.001782500 0.004127705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000702827 0.003218675 0.006588999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002772871 0.004371349 -0.002975045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002113464 -0.003697479 -0.007991862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001058845 -0.007498785 0.005927691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006381410 -0.000796300 0.007908181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008750156 0.001868513 -0.005394000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009450528 -0.004742780 -0.000889285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007729173 -0.006797632 -0.001022543</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000699684 -0.000197534 -0.000133748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002233065 0.003038829 -0.003134459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000066402 -0.000849953 -0.001328803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000288610 0.000258737 0.001047400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000912638 -0.001321245 -0.002603923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001953139 -0.001910831 -0.000513821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000469510 -0.000664029 0.001341370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003278940 -0.000392339 0.001367036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000930214 -0.000806783 0.002681025</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000289659 0.003151255 -0.002763372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001168040 -0.001964198 -0.003970585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000456201 -0.004118822 0.002576746</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003224776 -0.000419186 0.004149126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003959506 0.000567002 -0.002668883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004972249 -0.002602694 -0.000189050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003947876 -0.003812199 -0.000486104</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.073239568</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010442085</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">-731.637671751632</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.638429139389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000757387757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.638428514580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000624809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.638431644550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003129971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.638813524093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000381879542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.638814095109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000571017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.638814163439</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068329</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.638814597726</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000434288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.638814653180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.638814657525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.638814657947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.638814657959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.638814657983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-731.638814658</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.277759507091e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.202705610091e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.492189601541e+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=259882017.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155994 IEndB=      155994 NGot=   939524096 MDV=   684473772</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473772 LenY=   684428387</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=  22578 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="212">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="212">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="212">-18.763452 -9.992947 -9.933153 -9.924013 -9.914444 -9.909704 -9.909118 -9.908835 -9.908186 -9.906988 -9.906787 -9.906071 -9.905013 -9.902532 -9.902118 -9.901094 -9.899578 -9.895136 -0.960989 -0.796416 -0.771328 -0.760748 -0.706145 -0.677534 -0.672189 -0.668235 -0.640512 -0.619396 -0.556668 -0.551894 -0.538991 -0.534318 -0.513874 -0.483839 -0.470862 -0.441566 -0.433858 -0.416764 -0.411680 -0.407729 -0.395962 -0.392075 -0.380833 -0.377420 -0.369829 -0.366254 -0.362446 -0.340625 -0.334614 -0.324853 -0.323146 -0.315730 -0.310960 -0.304841 -0.301946 -0.296298 -0.291747 -0.284784 -0.230063 -0.228649 -0.222632 -0.211748 -0.199234 -0.074748 -0.044153 -0.040308 -0.031808 -0.027401 0.078510 0.083332 0.083852 0.094505 0.096248 0.102549 0.113956 0.126187 0.128220 0.132440 0.134841 0.138973 0.141505 0.149442 0.155660 0.160244 0.165670 0.166558 0.172252 0.186579 0.190382 0.198060 0.207880 0.217691 0.218484 0.224408 0.234271 0.240621 0.247925 0.260441 0.262653 0.268174 0.270622 0.276452 0.284319 0.289329 0.294606 0.306061 0.318144 0.324070 0.341129 0.344794 0.346493 0.349151 0.355480 0.363551 0.364346 0.370545 0.372144 0.391358 0.392485 0.399488 0.403167 0.406224 0.411008 0.418385 0.421360 0.425259 0.430448 0.436522 0.440629 0.449218 0.462037 0.472361 0.477143 0.481253 0.491684 0.501871 0.519089 0.529386 0.537317 0.546324 0.560893 0.572305 0.585342 0.607622 0.610594 0.619116 0.628608 0.634607 0.640281 0.646883 0.657861 0.674345 0.693018 0.707395 0.733344 0.752320 0.767854 0.831928 0.844580 0.868320 0.876416 0.903299 0.910721 0.927830 0.928486 0.945637 0.951150 0.978227 0.994234 1.007329 1.016795 1.025898 1.044785 1.054309 1.068424 1.076903 1.107510 1.110290 1.147715 1.157002 1.169246 1.197103 1.216099 1.220904 1.290462 1.292775 1.328374 1.340097 1.394766 1.423249 1.456434 1.514024 1.522956 1.776779 22.294990 22.393211 22.498130 22.551879 22.558057 22.565441 22.569577 22.592600 22.630838 22.655005 22.661622 22.686806 22.694552 22.700637 22.756364 22.779116 22.792251 41.578629</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="212">29.116024 15.955072 15.956183 15.955134 15.954620 15.955662 15.955561 15.955439 15.956218 15.954262 15.954402 15.956703 15.957613 15.955338 15.954687 15.956089 15.955633 15.954126 2.654013 1.433091 1.490667 1.434909 1.494218 1.595487 1.622519 1.615817 1.536040 1.597711 1.360285 1.438586 1.493202 1.499338 1.420035 1.189777 0.972175 1.333151 1.038509 1.580028 1.382833 1.325428 1.366255 1.384137 1.174849 1.220560 1.219430 1.221922 1.389418 1.815752 1.271548 1.170316 1.366044 1.147320 1.257394 1.395389 1.358723 1.404852 1.455232 1.438238 1.201040 1.155137 1.200971 1.340880 2.065979 1.961785 1.419630 1.425208 1.411302 1.471820 1.082209 1.223952 1.389132 1.324067 1.611936 1.204372 1.170635 1.409669 1.272392 1.188721 1.175785 1.209889 1.173894 1.221805 1.535214 1.281000 1.405233 1.180449 1.306739 1.590455 1.089868 1.332435 1.130509 1.372278 1.458004 1.108973 1.312483 1.219830 1.224999 1.359562 1.326236 1.461722 1.340639 1.318948 1.420963 1.603352 1.351486 1.650528 1.416901 1.618250 1.922375 1.665500 1.449532 1.621287 1.819928 1.533341 1.679692 1.852929 1.754317 1.761543 1.869371 1.993199 1.741526 2.057321 1.683018 1.967822 1.769493 1.778172 2.189333 2.071512 1.879250 2.144253 1.977722 2.024114 2.158287 2.146670 2.143591 2.044576 2.560236 1.775947 2.153290 2.058392 2.071015 1.736013 1.894741 2.154905 2.242020 2.786125 2.684355 2.551209 1.965106 2.126258 2.137122 2.071051 2.073673 2.756577 2.780596 2.368470 2.439042 2.460146 2.658727 2.561886 2.714515 2.915513 2.943924 2.919375 2.878342 2.952262 2.938772 2.987067 2.955902 2.916099 2.933770 3.007184 3.092017 3.046004 2.729026 2.951774 2.693804 2.706014 2.677292 2.597001 2.634380 2.656506 2.806467 2.593956 2.733042 2.782267 2.883788 3.004377 2.970930 2.793335 3.102362 2.993336 2.931997 5.229569 57.409729 57.405495 57.414160 57.410889 57.407408 57.408493 57.408153 57.402763 57.390934 57.395562 57.381091 57.397748 57.399330 57.398049 57.400557 57.381832 57.384633 105.840241</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.277759507091D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3386.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-15T15:20:00.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">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="34">-0.144844 -0.006486 -0.519619 -0.444492 -0.523480 0.055061 0.411161 0.442150 -0.343065 -0.391479 -0.427801 -0.397208 -0.260146 -0.238297 -0.258657 -0.246844 -0.246624 -0.250958 0.250152 0.211013 0.226067 0.228465 0.257168 0.249836 0.273435 0.258583 0.224543 0.234187 0.229691 0.229121 0.227193 0.229091 0.230857 0.232227</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  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="212">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="212">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="212">1.13253 0.85910 0.97772 0.86450 1.01068 1.28909 1.07041 0.34225 0.41539 0.21678 1.17431 0.81371 0.71450 0.66505 0.86767 0.86478 0.86774 -0.00132 0.02375 0.02630 1.17429 0.81414 0.71996 0.67633 0.89926 0.88024 0.87808 0.15708 0.16204 0.16694 1.17428 0.81424 0.72164 0.63779 0.90386 0.89129 0.86736 0.14712 0.17038 0.11132 1.17426 0.81417 0.72585 0.63819 0.90950 0.88895 0.88374 0.21695 0.13850 0.10466 1.17475 0.81362 0.79592 0.40339 0.68050 0.87885 0.85485 0.16570 0.11816 0.05340 1.17440 0.81383 0.74991 0.44596 0.86161 0.81183 0.90537 -0.10274 0.09628 -0.17559 1.17443 0.81386 0.75292 0.42473 0.84641 0.84778 0.87273 -0.03793 -0.03257 -0.10067 1.17438 0.81398 0.75394 0.55743 0.90577 0.79849 0.90793 0.11615 0.14819 0.16934 1.17438 0.81400 0.75183 0.55046 0.88189 0.86200 0.87181 0.15438 0.10118 0.22602 1.17437 0.81401 0.74904 0.56517 0.88787 0.81855 0.91107 0.06316 0.22615 0.21887 1.17437 0.81400 0.74984 0.57500 0.86384 0.87754 0.87688 0.08712 0.18795 0.19528 1.17441 0.81411 0.75471 0.53117 0.88663 0.80849 0.91017 0.02859 0.20565 0.13035 1.17441 0.81411 0.75481 0.53317 0.86201 0.87371 0.86884 0.05637 0.16815 0.13078 1.17441 0.81411 0.75313 0.53081 0.89246 0.80589 0.90707 0.11918 0.16367 0.08154 1.17441 0.81411 0.75464 0.53084 0.87315 0.85710 0.87349 0.15703 0.05853 0.14524 1.17442 0.81416 0.75480 0.53906 0.90157 0.80998 0.89135 0.14780 0.20278 0.00826 1.17442 0.81415 0.75480 0.54137 0.87569 0.87011 0.85746 0.15050 0.14424 0.06334 0.51562 0.23690 0.51437 0.27240 0.51336 0.25576 0.51447 0.25936 0.50804 0.23860 0.50421 0.24990 0.51371 0.23110 0.51607 0.24158 0.51964 0.24537 0.51652 0.23356 0.51617 0.25925 0.51608 0.25805 0.51657 0.26133 0.51596 0.25744 0.51613 0.25732 0.51580 0.25497</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">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="34">-0.178449 -0.016481 -0.528365 -0.439270 -0.494769 0.060873 0.419140 0.438313 -0.345604 -0.387949 -0.428248 -0.401831 -0.244286 -0.236366 -0.242265 -0.238558 -0.244167 -0.246099 0.247483 0.213235 0.230882 0.226167 0.253356 0.245894 0.255183 0.242353 0.234984 0.249925 0.224577 0.225870 0.222099 0.226595 0.226552 0.229226</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">4.85222916e-01 7.37331204e-02 1.05249634e+00</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">1.2333 0.1874 2.6752</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9517</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-98.6469 -99.7298 -105.3564</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.9194 -5.0115 5.2543</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.5975 1.5146 -4.1121 1.9194 -5.0115 5.2543</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-10.8588 9.1335 6.6364 14.0004 -33.5777 -12.2830 -3.0070 -19.2875 10.7487 -12.4356</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2897.3925 -1728.4149 -863.8328 -0.4339 -78.3698 -63.9269 -17.2103 -8.4046 22.0756 -735.5579 -609.6356 -448.7051 11.2912 26.8023 4.5041</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">-731.6388147</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.085E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.752E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.9311518,1.1260649,-3.0572166,1.4270261,-3.7259369,3.9064215</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H16O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.4852229 0.0737331 1.0524963</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.21013453"
                        y3="1.80461423"
                        z3="-2.01770573">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000032322 0.000059517 -0.000025743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000040388 -0.000022233 -0.000060565</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000037773 -0.000086051 0.000045820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000054946 0.000060218 -0.000024099</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000141719 0.000087210 0.000101189</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000121319 -0.000150814 0.000046380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000013724 0.000046386 0.000009201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000025871 0.000013719 0.000029512</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000014324 -0.000024918 0.000008316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000002477 -0.000009640 -0.000004840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000022269 0.000003229 0.000015806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000035840 -0.000019638 0.000007198</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000014341 -0.000000111 0.000008147</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000041953 -0.000011728 -0.000055401</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000005648 -0.000006353 0.000005047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000020125 0.000042705 -0.000037790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000020866 -0.000003402 0.000008715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000029473 -0.000015729 0.000044172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000015080 0.000024574 -0.000036365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000048289 0.000024258 -0.000020658</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000012395 0.000030525 -0.000007909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000028398 -0.000024299 -0.000001029</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000029287 -0.000022409 -0.000024780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000039058 0.000005607 -0.000034466</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000014767 -0.000005360 0.000013162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000029763 -0.000008930 -0.000008057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000006109 0.000001754 0.000009939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000020810 0.000015194 -0.000026542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000005046 -0.000006064 0.000011869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000008166 -0.000001572 -0.000005922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000010179 -0.000004526 0.000008536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000005562 0.000005162 -0.000001792</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000002378 -0.000007022 0.000008153</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000006063 0.000010741 -0.000005205</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.01225216"
                        y3="0.74210628"
                        z3="0.25647452"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.17654223"
                        y3="1.55659846"
                        z3="1.57874399"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.24152871"
                        y3="2.62856117"
                        z3="1.23189272"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.81843316"
                        y3="3.09742741"
                        z3="-0.17842722"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.14550925"
                        y3="1.87569586"
                        z3="-0.81968521"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.35262335"
                        y3="-0.00110558"
                        z3="0.12224201"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.16243678"
                        y3="-0.26887623"
                        z3="0.10309973"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.64774986"
                        y3="-0.69089338"
                        z3="-1.08495657"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.26733035"
                        y3="-1.32398993"
                        z3="1.04905451"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.30429566"
                        y3="-0.04185608"
                        z3="1.17210284"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.12893561"
                        y3="-0.19235459"
                        z3="-0.93026834"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.86551722"
                        y3="-1.38529796"
                        z3="-1.240132"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.31407402"
                        y3="-2.26546447"
                        z3="0.97310189"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.52280104"
                        y3="-0.74441916"
                        z3="1.02024341"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.18189127"
                        y3="-1.13528978"
                        z3="-1.00673948"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.81102852"
                        y3="-1.41592963"
                        z3="-0.1879124"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.28214336"
                        y3="-2.17281401"
                        z3="-0.0556637"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.46915478"
                        y3="0.91790724"
                        z3="2.42872198"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.77034613"
                        y3="2.06586721"
                        z3="1.84297299"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.24824681"
                        y3="2.17384383"
                        z3="1.20321966"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.26156449"
                        y3="3.45035113"
                        z3="1.96745759"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.63599116"
                        y3="3.47110877"
                        z3="-0.81901989"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.06040632"
                        y3="3.90511896"
                        z3="-0.12293359"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.92301795"
                        y3="-0.67211829"
                        z3="-1.9041885"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.50891548"
                        y3="-1.42011645"
                        z3="1.8352331"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.10422827"
                        y3="0.46598851"
                        z3="2.12105035"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.06188568"
                        y3="0.5869234"
                        z3="-1.69694004"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.07669101"
                        y3="-1.90429749"
                        z3="-2.18197646"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.37098226"
                        y3="-3.07539793"
                        z3="1.70925"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.24298701"
                        y3="-0.76612677"
                        z3="1.84629259"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.91824947"
                        y3="-1.05851296"
                        z3="-1.81482071"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.75553455"
                        y3="-1.9585905"
                        z3="-0.30769798"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.09558401"
                        y3="-2.90425928"
                        z3="-0.11718606"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1812999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H16O/c18-16-12-7-13-17(16,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,15,14,16,4,9,11,10,12,5,3,7,8,6,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.1/rA:34O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s2;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s3;s3;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000287238</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Apr-2018</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">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H16O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.21014"
                        y3="1.80461"
                        z3="-2.01771"/>
                  <atom elementType="C"
                        id="a2"
                        x3="-0.01225"
                        y3="0.74211"
                        z3="0.25648"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.17654"
                        y3="1.5566"
                        z3="1.57874"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.24153"
                        y3="2.62856"
                        z3="1.23189"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.81843"
                        y3="3.09743"
                        z3="-0.17843"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.14551"
                        y3="1.8757"
                        z3="-0.81969"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.35262"
                        y3="-0.00111"
                        z3="0.12224"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.16244"
                        y3="-0.26888"
                        z3="0.1031"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.64775"
                        y3="-0.69089"
                        z3="-1.08496"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.26733"
                        y3="-1.32399"
                        z3="1.04906"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.3043"
                        y3="-0.04186"
                        z3="1.1721"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.12894"
                        y3="-0.19236"
                        z3="-0.93027"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.86552"
                        y3="-1.3853"
                        z3="-1.24013"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.31407"
                        y3="-2.26546"
                        z3="0.9731"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.5228"
                        y3="-0.74442"
                        z3="1.02024"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.18189"
                        y3="-1.13529"
                        z3="-1.00674"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.81103"
                        y3="-1.41593"
                        z3="-0.18791"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.28214"
                        y3="-2.17281"
                        z3="-0.05566"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.46916"
                        y3="0.91791"
                        z3="2.42872"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.77035"
                        y3="2.06587"
                        z3="1.84297"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.24825"
                        y3="2.17384"
                        z3="1.20322"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.26156"
                        y3="3.45035"
                        z3="1.96746"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.63599"
                        y3="3.47111"
                        z3="-0.81902"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.06041"
                        y3="3.90512"
                        z3="-0.12293"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.92302"
                        y3="-0.67212"
                        z3="-1.90419"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.50892"
                        y3="-1.42012"
                        z3="1.83523"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.10423"
                        y3="0.46599"
                        z3="2.12105"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.06189"
                        y3="0.58692"
                        z3="-1.69694"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.07669"
                        y3="-1.9043"
                        z3="-2.18198"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.37098"
                        y3="-3.0754"
                        z3="1.70925"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.24299"
                        y3="-0.76613"
                        z3="1.84629"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.91825"
                        y3="-1.05851"
                        z3="-1.81482"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.75554"
                        y3="-1.95859"
                        z3="-0.3077"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.09558"
                        y3="-2.90426"
                        z3="-0.11719"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
               </bondArray>
               <formula concise="C17H16O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1812999999999</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/C17H16O/c18-16-12-7-13-17(16,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,15,14,16,4,9,11,10,12,5,3,7,8,6,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.1/rA:34O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s2;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s3;s3;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/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-11960.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=000287238-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000287238</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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="34">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="34">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="34">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">0.000252 0.000075 0.077459 0.029662</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.231929e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1251.1012406056</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">496</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">63</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">63</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.210135"
                                 y3="1.804614"
                                 z3="-2.017706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.012252"
                                 y3="0.742106"
                                 z3="0.256475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.176542"
                                 y3="1.556598"
                                 z3="1.578744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.241529"
                                 y3="2.628561"
                                 z3="1.231893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.818433"
                                 y3="3.097427"
                                 z3="-0.178427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.145509"
                                 y3="1.875696"
                                 z3="-0.819685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.352623"
                                 y3="-0.001106"
                                 z3="0.122242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.162437"
                                 y3="-0.268876"
                                 z3="0.1031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.64775"
                                 y3="-0.690893"
                                 z3="-1.084957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.26733"
                                 y3="-1.32399"
                                 z3="1.049055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.304296"
                                 y3="-0.041856"
                                 z3="1.172103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.128936"
                                 y3="-0.192355"
                                 z3="-0.930268">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.865517"
                                 y3="-1.385298"
                                 z3="-1.240132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.314074"
                                 y3="-2.265464"
                                 z3="0.973102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.522801"
                                 y3="-0.744419"
                                 z3="1.020243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.181891"
                                 y3="-1.13529"
                                 z3="-1.006739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.811029"
                                 y3="-1.41593"
                                 z3="-0.187912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.282143"
                                 y3="-2.172814"
                                 z3="-0.055664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.469155"
                                 y3="0.917907"
                                 z3="2.428722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.770346"
                                 y3="2.065867"
                                 z3="1.842973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.248247"
                                 y3="2.173844"
                                 z3="1.20322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.261564"
                                 y3="3.450351"
                                 z3="1.967458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.635991"
                                 y3="3.471109"
                                 z3="-0.81902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.060406"
                                 y3="3.905119"
                                 z3="-0.122934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.923018"
                                 y3="-0.672118"
                                 z3="-1.904189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.508915"
                                 y3="-1.420116"
                                 z3="1.835233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.104228"
                                 y3="0.465989"
                                 z3="2.12105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="2.061886"
                                 y3="0.586923"
                                 z3="-1.69694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.076691"
                                 y3="-1.904297"
                                 z3="-2.181976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.370982"
                                 y3="-3.075398"
                                 z3="1.70925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.242987"
                                 y3="-0.766127"
                                 z3="1.846293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.918249"
                                 y3="-1.058513"
                                 z3="-1.814821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.755535"
                                 y3="-1.958591"
                                 z3="-0.307698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.095584"
                                 y3="-2.904259"
                                 z3="-0.117186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C17H16O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1812999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H16O/c18-16-12-7-13-17(16,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,15,14,16,4,9,11,10,12,5,3,7,8,6,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.1/rA:34O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s2;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s3;s3;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.517932 0.000000 3.625670 1.564428 0.000000 3.653233 2.466195 1.550357 0.000000 2.472300 2.535097 2.423598 1.545266 0.000000 1.251715 1.570998 2.419762 2.444798 1.535143 0.000000 3.024117 1.538498 2.624154 3.856955 3.795365 2.579537 0.000000 3.268200 1.557403 2.545952 3.110558 3.395525 2.546540 2.529347 0.000000 3.027262 2.554952 3.933772 4.973379 4.610339 3.142217 1.421350 3.080053 0.000000 4.623428 2.556221 3.125408 3.956862 4.610548 3.871519 3.077850 1.420950 3.667766 0.000000 4.239085 2.589679 2.979089 4.439322 4.629305 3.694018 1.417586 3.634906 2.438570 3.796778 0.000000 3.262156 2.620355 3.628474 3.663332 3.620131 2.867585 3.642198 1.416977 3.812588 2.437351 4.908784 0.000000 4.222702 3.860933 5.084775 6.252184 5.898604 4.458378 2.461889 4.390340 1.410402 4.724887 2.817567 5.144287 0.000000 5.646424 3.869215 4.420860 5.016852 5.685381 5.006592 4.392715 2.463643 4.734018 1.409899 5.129656 2.820439 5.700988 0.000000 5.167249 3.888065 4.392236 5.841287 5.919705 4.868967 2.463451 4.797786 2.819672 4.825152 1.414712 6.004282 2.439681 6.031991 0.000000 4.601188 3.914444 4.791984 4.789891 4.918122 4.280262 4.808616 2.461831 4.850674 2.815571 6.003432 1.415517 6.057072 2.439297 7.015293 0.000000 5.165897 4.391504 5.278041 6.625866 6.465478 5.185377 2.853363 5.112317 2.451560 5.227645 2.451115 6.109944 1.414955 6.291784 1.411963 7.046287 0.000000 5.644958 4.409901 5.120992 5.373557 5.818967 5.178092 5.121428 2.853654 5.249703 2.449567 6.103826 2.452965 6.310061 1.415663 7.035990 1.411046 7.134666 0.000000 4.584584 2.231886 1.102729 2.226050 3.416069 3.402096 3.079498 2.701409 4.406298 2.750757 3.192533 3.907732 5.466743 3.956818 4.547841 4.834971 5.532951 4.861855 0.000000 3.909851 2.200915 1.107144 2.176622 2.770269 2.822181 2.751788 3.494829 4.116107 4.034050 2.691759 4.603941 5.079943 5.388019 4.018781 5.829961 5.049075 6.163920 1.788093 0.000000 4.068702 2.838319 2.194077 1.105021 2.192333 2.933009 4.343407 2.890697 5.349885 3.636043 5.063195 3.188245 6.692387 4.445756 6.469524 4.087295 7.178896 4.641892 2.498880 3.087531 0.000000 4.555862 3.447414 2.216906 1.103085 2.219401 3.390175 4.706522 4.161527 5.910266 4.861875 5.054054 4.734813 7.120740 5.896360 6.432998 5.793238 7.352381 6.308387 2.693316 2.461900 1.785238 0.000000 2.760840 3.364647 3.397737 2.252051 1.103811 2.183319 4.676972 3.880985 5.308101 5.159321 5.641928 3.698154 6.635179 6.048121 6.911346 4.862505 7.345167 5.928440 4.292805 3.853747 2.479356 2.811598 0.000000 2.841738 3.186516 2.902541 2.204588 1.109077 2.147385 4.161172 4.322939 4.996660 5.493069 4.779911 4.660461 6.147981 6.660061 5.980337 5.994206 6.580714 6.879345 3.949868 2.817408 3.089117 2.453433 1.776336 0.000000 2.579785 2.738246 4.278671 5.041305 4.496707 2.968039 2.177439 2.922488 1.093952 3.734195 3.430558 3.239308 2.173223 4.614794 3.913617 4.227319 3.440853 4.832444 4.820834 4.643392 5.273747 6.062739 4.989233 5.009101 0.000000 5.075535 2.727507 3.006174 4.158429 4.955686 4.247709 2.900561 2.180076 3.702766 1.096590 3.202108 3.432180 4.565728 2.171746 4.168394 3.911871 4.770225 3.439889 2.412501 3.713307 4.042433 4.930052 5.677979 5.691547 4.073476 0.000000 4.744345 2.815891 2.585621 4.081839 4.555657 3.961882 2.185937 3.909380 3.438783 3.964921 1.094730 5.259623 3.912080 5.319776 2.165459 6.347457 3.433088 6.380780 2.630816 2.101470 4.764790 4.500951 5.627077 4.642060 4.346619 3.235367 0.000000 2.597642 2.853412 3.901909 3.663241 3.186642 2.470428 3.913320 2.186674 3.970987 3.438517 5.262159 1.095242 5.327066 3.915206 6.351715 2.167212 6.385900 3.434962 4.434798 4.768626 3.311190 4.718850 3.044776 4.182564 3.246196 4.349272 5.652272 0.000000 4.690432 4.726550 6.058410 7.130801 6.648567 5.150413 3.450213 5.085900 2.172020 5.444891 3.913455 5.621038 1.095913 6.256621 3.434900 6.414234 2.180377 6.710296 6.465013 6.105870 7.513039 8.044285 7.277500 6.915949 2.496746 5.406382 5.007991 5.731179 0.000000 6.660847 4.729027 5.127181 5.834268 6.639089 5.988453 5.082824 3.452081 5.444600 2.172863 5.599029 3.916322 6.243093 1.095968 6.375333 3.434849 6.676100 2.181695 4.481191 6.026477 5.275004 6.624415 7.056140 7.577815 5.448223 2.494619 5.721757 5.011014 6.796342 0.000000 6.148422 4.764599 4.999887 6.479299 6.681655 5.774562 3.451349 5.701280 3.915756 5.595569 2.176608 6.974232 3.436105 6.782737 1.096129 7.962719 2.178720 7.888206 5.037805 4.481008 7.154935 6.934944 7.721428 6.649630 5.009705 4.796707 2.483524 7.357762 4.345415 7.006861 0.000000 5.028142 4.793885 5.688186 5.481041 5.436771 4.881951 5.714229 3.449123 5.625672 3.911475 6.976774 2.175846 6.815903 3.435495 7.969032 1.095954 7.906726 2.177368 5.814649 6.717450 4.727114 6.457048 5.168926 6.510229 4.857484 5.007715 7.354279 2.483433 7.055447 4.345220 8.949582 0.000000 6.143818 5.487330 6.343548 7.705653 7.526563 6.243726 3.949229 6.168167 3.445217 6.206319 3.445614 7.134643 2.184094 7.191244 2.181118 8.010569 1.095866 8.044481 6.561983 6.058331 8.271206 8.404669 8.402065 7.590159 4.346491 5.709338 4.336685 7.408567 2.516820 7.490166 2.514827 8.849638 0.000000 6.657678 5.505444 6.175299 6.370066 6.838399 6.240558 6.178073 3.949319 6.230687 3.443311 7.128400 3.447206 7.212848 2.184162 7.999903 2.180686 8.045785 1.095666 5.851631 7.226455 5.562666 7.263503 6.869315 7.915196 5.776002 4.344976 7.403103 4.338191 7.530260 2.517818 8.829418 2.513999 8.903532 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H16O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.113492"
                                 y3="1.719814"
                                 z3="2.064916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-0.003604"
                                 y3="0.689135"
                                 z3="-0.229419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.22178"
                                 y3="1.515954"
                                 z3="-1.539459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.346043"
                                 y3="2.523372"
                                 z3="-1.186263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.963346"
                                 y3="2.988777"
                                 z3="0.236688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.232898"
                                 y3="1.793296"
                                 z3="0.864331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.373057"
                                 y3="0.015993"
                                 z3="-0.092808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.124184"
                                 y3="-0.385483"
                                 z3="-0.106953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.691953"
                                 y3="-0.678603"
                                 z3="1.105557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.162706"
                                 y3="-1.427593"
                                 z3="-1.072159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.33647"
                                 y3="0.04471"
                                 z3="-1.132308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.104139"
                                 y3="-0.378979"
                                 z3="0.916508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.943367"
                                 y3="-1.309912"
                                 z3="1.262553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.158432"
                                 y3="-2.424622"
                                 z3="-1.024439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.58909"
                                 y3="-0.594646"
                                 z3="-0.978759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.105994"
                                 y3="-1.377807"
                                 z3="0.96465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.900112"
                                 y3="-1.271378"
                                 z3="0.220799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.140767"
                                 y3="-2.402016"
                                 z3="-0.005317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.470978"
                                 y3="0.877908"
                                 z3="-2.403641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="0.69928"
                                 y3="2.079515"
                                 z3="-1.784032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.327294"
                                 y3="2.015308"
                                 z3="-1.176933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.402232"
                                 y3="3.355959"
                                 z3="-1.907677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-1.806338"
                                 y3="3.306923"
                                 z3="0.874297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.248981"
                                 y3="3.836511"
                                 z3="0.203819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.958729"
                                 y3="-0.713063"
                                 z3="1.916682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.392065"
                                 y3="-1.469161"
                                 z3="-1.851193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.119505"
                                 y3="0.558087"
                                 z3="-2.074542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.086804"
                                 y3="0.388923"
                                 z3="1.697265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.17209"
                                 y3="-1.833707"
                                 z3="2.197619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.164322"
                                 y3="-3.223138"
                                 z3="-1.775093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.318003"
                                 y3="-0.563234"
                                 z3="-1.796804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.853807"
                                 y3="-1.354775"
                                 z3="1.7655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="4.870938"
                                 y3="-1.765085"
                                 z3="0.341927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.914598"
                                 y3="-3.176678"
                                 z3="0.034267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a2 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a3 a19" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a21" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a24" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                        </bondArray>
                        <formula concise="C17H16O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">220.1812999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H16O/c18-16-12-7-13-17(16,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,15,14,16,4,9,11,10,12,5,3,7,8,6,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.1/rA:34O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s2;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s3;s3;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5624610 0.3720520 0.2965457</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= 9870 NPrTT= 50512 LenC2= 9201 LenP2D= 30766.</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= 212 RedAO= T EigKep= 7.33D-04 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 210 210 210 210 210 MxSgAt= 34 MxSgA2= 34.</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">-731.341506585410</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.373507643989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032001058579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.533955426584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.160447782595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-730.987586421657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.546369004927</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.593782121263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.606195699606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.638453366879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044671245616</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.638594506513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000141139634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.638664072293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000069565780</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.638669409428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005337135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.638719161790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049752362</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.638719776255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000614466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.638719864143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000087888</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.638720486421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000622278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.638720535347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.638720538795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.638720538922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.638720538981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000060</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-731.638720538979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-731.638720539</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">7.277765219332e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.202706312468e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.492189829391e+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=259882369.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      156346 IEndB=      156346 NGot=   939524096 MDV=   684473420</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473420 LenY=   684428035</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=  22578 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=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 939523540 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=259736042.</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= 22578 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 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 9.39D-15 1.00D-09 XBig12= 3.22D+02 7.12D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 9.39D-15 1.00D-09 XBig12= 7.58D+01 1.57D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 9.39D-15 1.00D-09 XBig12= 2.53D-01 4.68D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 9.39D-15 1.00D-09 XBig12= 9.07D-05 6.59D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 4 Test12= 9.39D-15 1.00D-09 XBig12= 1.99D-08 1.43D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 9.39D-15 1.00D-09 XBig12= 2.30D-12 9.23D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.39D-15 1.00D-09 XBig12= 1.31D-15 2.38D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.60D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 487 with 105 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 172.87 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">200.824 -1.951 161.358 -13.424 -1.951 156.432</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">342.345 -2.661 275.783 -45.772 -0.424 340.642</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">PT2813.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-15T15:32:00.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-18.76345 -9.99295 -9.93315 -9.92399 -9.91445 -9.90971 -9.90910 -9.90882 -9.90817 -9.90697 -9.90677 -9.90607 -9.90501 -9.90253 -9.90212 -9.90109 -9.89958 -9.89514 -0.96099 -0.79640 -0.77131 -0.76074 -0.70614 -0.67754 -0.67219 -0.66824 -0.64051 -0.61940 -0.55667 -0.55189 -0.53899 -0.53432 -0.51387 -0.48382 -0.47084 -0.44156 -0.43386 -0.41677 -0.41168 -0.40772 -0.39596 -0.39208 -0.38084 -0.37743 -0.36983 -0.36626 -0.36245 -0.34063 -0.33461 -0.32485 -0.32314 -0.31573 -0.31096 -0.30484 -0.30194 -0.29630 -0.29175 -0.28478 -0.23006 -0.22865 -0.22263 -0.21175 -0.19923</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="149">-0.07474 -0.04415 -0.04030 -0.03181 -0.02740 0.07851 0.08334 0.08385 0.09452 0.09625 0.10258 0.11396 0.12619 0.12823 0.13244 0.13484 0.13898 0.14151 0.14944 0.15567 0.16025 0.16567 0.16656 0.17225 0.18658 0.19039 0.19806 0.20787 0.21770 0.21849 0.22441 0.23427 0.24063 0.24794 0.26042 0.26265 0.26819 0.27062 0.27645 0.28431 0.28932 0.29462 0.30607 0.31815 0.32408 0.34114 0.34483 0.34649 0.34917 0.35551 0.36359 0.36435 0.37055 0.37216 0.39139 0.39249 0.39952 0.40317 0.40625 0.41103 0.41841 0.42138 0.42532 0.43045 0.43656 0.44066 0.44922 0.46204 0.47237 0.47716 0.48126 0.49171 0.50188 0.51909 0.52939 0.53732 0.54633 0.56088 0.57228 0.58534 0.60764 0.61060 0.61912 0.62863 0.63461 0.64029 0.64689 0.65787 0.67436 0.69303 0.70742 0.73335 0.75233 0.76786 0.83194 0.84458 0.86834 0.87643 0.90330 0.91073 0.92783 0.92849 0.94565 0.95116 0.97822 0.99424 1.00734 1.01679 1.02588 1.04478 1.05430 1.06842 1.07690 1.10753 1.11030 1.14770 1.15699 1.16923 1.19711 1.21610 1.22090 1.29046 1.29277 1.32837 1.34011 1.39476 1.42325 1.45642 1.51402 1.52297 1.77677 22.29500 22.39322 22.49813 22.55189 22.55807 22.56544 22.56958 22.59260 22.63084 22.65501 22.66162 22.68682 22.69455 22.70064 22.75637 22.77913 22.79225 41.57863</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">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="34">-0.178481 -0.016486 -0.528281 -0.439441 -0.494609 0.060915 0.419126 0.438287 -0.345612 -0.387783 -0.428275 -0.401734 -0.244294 -0.236430 -0.242221 -0.238522 -0.244188 -0.246108 0.247462 0.213213 0.230900 0.226190 0.253332 0.245852 0.255153 0.242310 0.234999 0.249868 0.224573 0.225857 0.222097 0.226561 0.226561 0.229208</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">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="18">-0.178481 -0.016486 -0.067606 0.017649 0.004575 0.060915 0.419126 0.438287 -0.090458 -0.145474 -0.193276 -0.151866 -0.019720 -0.010572 -0.020124 -0.011961 -0.017627 -0.016900</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-4.77335037e-01 6.68006875e-02 -1.05651932e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
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                        x3="2.128936"
                        y3="-0.192355"
                        z3="-0.930268"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.865517"
                        y3="-1.385298"
                        z3="-1.240132"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.314074"
                        y3="-2.265464"
                        z3="0.973102"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.522801"
                        y3="-0.744419"
                        z3="1.020243"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.181891"
                        y3="-1.13529"
                        z3="-1.006739"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.811029"
                        y3="-1.41593"
                        z3="-0.187912"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.282143"
                        y3="-2.172814"
                        z3="-0.055664"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.469155"
                        y3="0.917907"
                        z3="2.428722"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.770346"
                        y3="2.065867"
                        z3="1.842973"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.248247"
                        y3="2.173844"
                        z3="1.20322"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.261564"
                        y3="3.450351"
                        z3="1.967458"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.635991"
                        y3="3.471109"
                        z3="-0.81902"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.060406"
                        y3="3.905119"
                        z3="-0.122934"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.923018"
                        y3="-0.672118"
                        z3="-1.904189"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.508915"
                        y3="-1.420116"
                        z3="1.835233"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.104228"
                        y3="0.465989"
                        z3="2.12105"/>
                  <atom elementType="H"
                        id="a28"
                        x3="2.061886"
                        y3="0.586923"
                        z3="-1.69694"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.076691"
                        y3="-1.904297"
                        z3="-2.181976"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.370982"
                        y3="-3.075398"
                        z3="1.70925"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.242987"
                        y3="-0.766127"
                        z3="1.846293"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.918249"
                        y3="-1.058513"
                        z3="-1.814821"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.755535"
                        y3="-1.958591"
                        z3="-0.307698"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.095584"
                        y3="-2.904259"
                        z3="-0.117186"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a2 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a3 a19" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a21" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a24" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">220.1812999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H16O/c18-16-12-7-13-17(16,14-8-3-1-4-9-14)15-10-5-2-6-11-15/h1-6,8-11H,7,12-13H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,18,13,15,14,16,4,9,11,10,12,5,3,7,8,6,2,1/E:(1,2)(3,4,5,6)(8,9,10,11)(14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,14.3,15.3,16.3,18.1/rA:34O1CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;s2;s3;s4;s1s2s5;s2;s2;s7;s8;s7;s8;s9;s10;s11;s12;s13s15;s14s16;s3;s3;s4;s4;s5;s5;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
