<?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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000169739</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.1510"
                        y3="-1.9431"
                        z3="-0.1250"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.7518"
                        y3="-1.0365"
                        z3="0.2735"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.0706"
                        y3="-1.4093"
                        z3="-0.3773"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.9648"
                        y3="0.3188"
                        z3="-0.5495"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.1989"
                        y3="1.6574"
                        z3="-0.4371"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.7830"
                        y3="1.2481"
                        z3="-0.1820"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.6322"
                        y3="-0.1263"
                        z3="-0.0489"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.9353"
                        y3="-0.7482"
                        z3="-0.2227"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.5854"
                        y3="-0.7297"
                        z3="0.2069"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.6986"
                        y3="0.1016"
                        z3="0.3301"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.3215"
                        y3="2.0754"
                        z3="-0.0575"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.5681"
                        y3="1.4945"
                        z3="0.1987"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.1541"
                        y3="0.2438"
                        z3="0.3931"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.0454"
                        y3="-0.4921"
                        z3="0.6031"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.7156"
                        y3="-2.2082"
                        z3="0.3435"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.7596"
                        y3="2.3876"
                        z3="0.3326"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.8061"
                        y3="-0.8338"
                        z3="-0.6813"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.2833"
                        y3="0.1497"
                        z3="-1.5860"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.2772"
                        y3="2.2220"
                        z3="-1.3723"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.5706"
                        y3="2.2779"
                        z3="0.3853"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.2097"
                        y3="3.1509"
                        z3="-0.1558"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.8624"
                        y3="0.3911"
                        z3="1.4386"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.9025"
                        y3="0.9988"
                        z3="0.1337"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.6601"
                        y3="0.1828"
                        z3="1.2115"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-2.9826"
                        y3="-1.3708"
                        z3="1.2563"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.4150"
                        y3="-2.5206"
                        z3="1.3486"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.7174"
                        y3="-2.5954"
                        z3="0.1485"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.0908"
                        y3="-2.7262"
                        z3="-0.3909"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.1404"
                        y3="2.3726"
                        z3="1.3588"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.5047"
                        y3="3.4289"
                        z3="0.1037"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.5545"
                        y3="2.1055"
                        z3="-0.3631"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.2526"
                        y3="-1.5554"
                        z3="-1.2904"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.9757"
                        y3="0.0507"
                        z3="-1.3031"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.1564"
                        y3="-1.6853"
                        z3="0.6850"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.5673"
                        y3="-0.7601"
                        z3="0.1494"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
               </bondArray>
               <formula concise="C 14 H 18 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1479999999999</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/C14H18O3/c1-8-5-10-6-11(7-16)14(17)13(10)9(2)12(8)3-4-15/h5,11,15-16H,3-4,6-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,17,11,5,13,12,9,6,4,10,7,8,3,2,1/CRV:5.3,8.3,9.3,10.3,12.3,13.3,14.3,17.1/rA:35O1OOCCC3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s7;s9;s6;s10s11;s2s4;s10;s9;s12;s3s14;s4;s5;s5;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s2;s3;/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-32192.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=000169739.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000169739</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">1 2 2 3 3 4 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">8 13 34 17 35 5 8 13 18 6 19 20 7 11 8 9 10 15 12 14 12 21 16 22 23 17 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.2181 1.418 0.972 1.4222 0.9724 1.5463 1.5183 1.5194 1.0974 1.4958 1.0952 1.0952 1.389 1.3856 1.4543 1.3828 1.3948 1.4905 1.4052 1.497 1.399 1.0858 1.4951 1.0954 1.0943 1.5314 1.097 1.0967 1.0946 1.0916 1.0946 1.0947 1.0962 1.0934 1.0946 1.0944</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="65">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 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">13 17 5 5 5 8 8 13 4 4 4 6 6 19 5 5 7 6 6 8 1 1 4 7 7 10 9 9 12 6 6 12 10 10 11 2 2 2 4 4 22 10 10 10 17 17 24 9 9 9 26 26 27 12 12 12 29 29 30 3 3 3 14 14 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">2 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">34 35 8 13 18 13 18 18 6 19 20 19 20 20 7 11 11 8 9 9 4 7 7 10 15 15 12 14 14 12 21 21 11 16 16 4 22 23 22 23 23 17 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">107.9851 107.4445 104.8844 112.6646 110.23 111.256 106.9655 110.558 104.1447 110.4131 112.1436 110.7545 110.3786 108.9569 112.9458 127.3373 119.7115 108.324 123.0309 128.6452 125.9133 124.6487 109.437 117.325 121.7847 120.8901 120.5587 119.8536 119.5877 118.6101 120.0808 121.3088 120.7636 120.6481 118.5882 108.7947 108.3106 108.3417 112.1508 110.7458 108.3975 112.4857 111.1781 112.0165 108.9096 110.4395 101.2265 110.0759 114.5607 110.9829 108.3504 108.9211 103.6593 110.6712 111.3108 111.6102 106.8372 109.8798 106.3364 110.6514 107.5652 108.1018 111.2624 111.9114 107.158</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="91">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">34 34 34 35 35 35 8 8 8 13 13 13 18 18 18 5 5 13 13 18 18 5 5 5 8 8 8 18 18 18 4 4 19 19 20 20 5 5 11 11 5 5 7 7 6 6 9 9 6 6 8 8 7 7 15 15 7 7 7 10 10 10 9 9 14 14 9 9 9 12 12 12 6 6 21 21 10 10 10 11 11 11 10 10 10 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">13 13 13 17 17 17 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 15 15 15 12 12 12 12 14 14 14 14 14 14 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="91">4 22 23 14 32 33 6 19 20 6 19 20 6 19 20 1 7 1 7 1 7 2 22 23 2 22 23 2 22 23 7 11 7 11 7 11 8 9 8 9 12 21 12 21 1 4 1 4 10 15 10 15 12 14 12 14 26 27 28 26 27 28 11 16 11 16 17 24 25 17 24 25 10 16 10 16 29 30 31 29 30 31 3 32 33 3 32 33 3 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="91">-71.6572 50.4933 167.8768 59.3384 -178.9394 -63.5338 -4.9552 -123.8838 114.4026 -126.1202 114.9512 -6.7624 109.8621 -9.0666 -130.7802 -175.5444 4.8131 -53.4572 126.9004 67.3804 -112.2621 176.9921 57.2002 -64.0371 59.5323 -60.2595 178.5032 -59.1714 -178.9633 59.7994 3.7125 -177.1465 122.408 -58.451 -116.837 62.3039 -0.7566 179.201 -179.9702 -0.0126 -179.2061 0.6236 -0.1169 179.7128 177.686 -2.666 -2.2685 177.3795 0.1249 179.9515 -179.9267 -0.1001 -0.1072 179.8246 -179.9354 -0.0036 80.7583 -156.8598 -39.9009 -99.4212 22.9607 139.9196 -0.019 -179.8995 -179.951 0.1685 -89.9289 147.6245 35.1746 90.0036 -32.443 -144.8929 0.1325 -179.9846 -179.695 0.1879 67.078 -174.27 -55.6318 -112.8051 5.8469 124.4852 179.2796 59.7592 -60.0901 -57.0032 -176.5236 63.6271 53.3183 -66.2021 173.9486</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">202</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">210</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 9591 NPrTT= 48616 LenC2= 8702 LenP2D= 28735.</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= 206 RedAO= T EigKep= 2.41D-04 NBF= 206</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</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 16 out of a maximum of 202</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="99">0.00129 0.00144 0.00354 0.00460 0.00827 0.00883 0.01136 0.01359 0.01510 0.01573 0.01683 0.01703 0.01858 0.01973 0.02093 0.02188 0.02198 0.02989 0.03946 0.04069 0.04408 0.04526 0.04904 0.05377 0.05712 0.05749 0.05827 0.06077 0.06276 0.07101 0.07230 0.07234 0.07361 0.08380 0.08923 0.09298 0.11773 0.11802 0.13053 0.13821 0.14016 0.14278 0.15969 0.15995 0.16000 0.16010 0.16032 0.16060 0.16151 0.16372 0.17241 0.20752 0.21997 0.22130 0.22969 0.23668 0.24488 0.24947 0.25001 0.25021 0.25162 0.26740 0.27432 0.29236 0.29379 0.31903 0.32527 0.33011 0.33352 0.33512 0.33905 0.34038 0.34098 0.34105 0.34156 0.34181 0.34217 0.34270 0.34295 0.34313 0.34322 0.34384 0.34418 0.34788 0.35283 0.35666 0.37042 0.37523 0.42044 0.42417 0.43505 0.44643 0.45397 0.46797 0.48501 0.50552 0.52145 0.53892 0.90144</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.21462027D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00113621 0.00000087</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000074 0.00000019</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="192">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 A64 A65 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="192">2.40629 2.75707 1.88926 2.77526 1.87192 2.93239 2.91781 2.93140 2.09542 2.87770 2.08717 2.09552 2.68782 2.65089 2.80129 2.69455 2.69658 2.87108 2.71258 2.87905 2.68052 2.07155 2.87243 2.10463 2.08601 2.93393 2.09220 2.08554 2.09323 2.08812 2.07809 2.09219 2.08372 2.08914 2.08265 2.09922 1.86475 1.90586 1.83612 2.01942 1.93182 1.93658 1.87116 1.86453 1.82603 1.96295 1.93242 1.95782 1.92398 1.86202 1.95292 2.23690 2.09315 1.89263 2.12411 2.26645 2.14508 2.24101 1.89683 2.05697 2.10651 2.11969 2.10090 2.08922 2.09278 2.09236 2.10472 2.08611 2.09877 2.11279 2.07150 1.94577 1.94470 1.84905 1.90904 1.92257 1.89130 1.95919 1.92975 1.93772 1.89511 1.87670 1.86177 1.93244 1.95138 1.93603 1.86269 1.87718 1.90111 1.94469 1.93608 1.95636 1.87655 1.86695 1.87936 1.95822 1.82154 1.93885 1.92899 1.92802 1.88430 -0.87342 1.26486 -2.96498 1.09219 -3.10192 -1.07556 -0.18296 -2.31238 1.88950 -2.32674 1.82702 -0.25429 1.83269 -0.29673 -2.37804 -2.94310 0.17540 -0.74697 2.37153 1.28299 -1.88170 -3.06964 1.05493 -1.02208 1.12377 -1.03485 -3.11186 -0.91029 -3.06891 1.13728 0.13640 -3.02779 2.26918 -0.89501 -1.94176 1.17724 -0.02785 3.11289 3.13423 -0.00821 -3.11996 0.01859 -0.00255 3.13599 3.02156 -0.09529 -0.11909 3.04725 0.01638 -3.11993 -3.12627 0.02062 -0.01410 3.10184 3.12216 -0.04508 1.96933 -2.23930 -0.11344 -1.16678 0.90778 3.03363 0.00396 -3.12024 -3.11194 0.04705 -1.56846 2.59559 0.53270 1.54760 -0.57153 -2.63442 0.00460 3.12920 -3.13397 -0.00937 1.13018 -3.06293 -0.96144 -1.99428 0.09579 2.19728 3.07156 1.04639 -1.03786 -1.07276 -3.09793 1.10100 0.93542 -1.08975 3.10918</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="192">-0.00003 -0.00007 -0.00004 0.00000 0.00002 0.00003 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00006 -0.00007 0.00001 -0.00008 0.00007 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="192">0.00004 -0.00005 0.00000 -0.00003 0.00000 0.00001 -0.00007 0.00008 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00004 0.00004 -0.00005 -0.00004 0.00003 -0.00004 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00005 0.00003 0.00002 -0.00006 0.00007 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00016 0.00000 0.00005 -0.00020 0.00008 0.00002 0.00008 0.00000 0.00006 -0.00012 0.00012 -0.00013 0.00008 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 -0.00008 -0.00001 0.00009 0.00001 0.00009 -0.00010 0.00003 -0.00006 0.00004 0.00000 -0.00003 0.00003 -0.00003 0.00002 0.00000 0.00013 -0.00003 0.00004 -0.00001 -0.00014 0.00001 0.00007 0.00003 -0.00006 0.00009 -0.00007 -0.00007 0.00003 -0.00003 0.00010 -0.00003 0.00011 -0.00018 0.00003 -0.00001 -0.00001 -0.00002 0.00003 -0.00003 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00113 0.00119 0.00121 -0.00032 -0.00031 -0.00034 0.00093 0.00112 0.00111 0.00099 0.00118 0.00118 0.00109 0.00127 0.00127 -0.00079 -0.00088 -0.00100 -0.00109 -0.00094 -0.00103 -0.00066 -0.00071 -0.00063 -0.00060 -0.00064 -0.00057 -0.00070 -0.00075 -0.00067 -0.00070 -0.00073 -0.00089 -0.00092 -0.00092 -0.00095 0.00016 0.00003 0.00018 0.00006 -0.00009 -0.00005 -0.00012 -0.00008 0.00037 0.00047 0.00051 0.00060 0.00003 0.00002 -0.00012 -0.00014 -0.00007 -0.00006 -0.00005 -0.00005 0.00052 0.00048 0.00030 0.00051 0.00046 0.00028 0.00001 0.00023 0.00001 0.00022 0.00042 0.00024 0.00034 0.00043 0.00025 0.00035 0.00008 -0.00013 0.00005 -0.00016 -0.00037 -0.00039 -0.00043 -0.00016 -0.00018 -0.00022 0.00015 0.00015 0.00014 0.00029 0.00029 0.00029 0.00022 0.00022 0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="192">-0.00004 -0.00018 -0.00006 0.00000 0.00003 0.00013 0.00002 0.00008 -0.00004 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00016 -0.00002 0.00005 0.00009 -0.00002 0.00004 0.00002 0.00001 0.00001 0.00008 0.00000 0.00005 -0.00002 -0.00002 0.00009 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00007 0.00009 0.00007 -0.00019 0.00002 -0.00025 0.00015 0.00021 0.00001 -0.00011 0.00006 -0.00007 0.00008 0.00003 0.00004 0.00000 -0.00003 0.00004 0.00003 -0.00007 -0.00002 0.00005 -0.00003 0.00000 0.00005 -0.00005 -0.00001 -0.00011 0.00012 0.00003 0.00003 -0.00005 -0.00001 -0.00001 0.00002 0.00012 0.00008 -0.00004 -0.00014 0.00004 -0.00007 -0.00004 0.00001 -0.00004 -0.00007 -0.00004 0.00020 -0.00020 0.00007 -0.00014 -0.00003 -0.00004 0.00035 0.00000 0.00002 -0.00003 0.00005 -0.00009 0.00006 0.00001 0.00009 0.00003 -0.00005 -0.00004 -0.00005 0.00081 0.00078 0.00072 -0.00018 -0.00018 -0.00016 0.00056 0.00069 0.00069 0.00094 0.00108 0.00108 0.00078 0.00092 0.00092 -0.00053 -0.00057 -0.00087 -0.00091 -0.00066 -0.00070 -0.00005 -0.00015 0.00000 0.00018 0.00009 0.00024 0.00001 -0.00008 0.00007 -0.00039 -0.00021 -0.00056 -0.00038 -0.00051 -0.00033 0.00004 0.00014 -0.00012 -0.00002 -0.00026 -0.00024 -0.00006 -0.00005 0.00030 0.00034 0.00018 0.00022 0.00010 0.00020 0.00023 0.00033 -0.00011 -0.00022 -0.00021 -0.00032 0.00018 0.00006 0.00045 0.00028 0.00016 0.00056 0.00003 -0.00021 0.00014 -0.00010 -0.00029 -0.00017 -0.00040 -0.00040 -0.00028 -0.00051 0.00006 0.00030 0.00005 0.00028 -0.00027 -0.00019 -0.00012 -0.00051 -0.00043 -0.00036 -0.00016 -0.00025 -0.00013 -0.00022 -0.00032 -0.00020 -0.00005 -0.00014 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="192">0.00000 -0.00023 -0.00006 -0.00004 0.00003 0.00014 -0.00005 0.00016 -0.00005 0.00001 0.00002 -0.00002 -0.00002 0.00002 0.00012 0.00002 0.00000 0.00005 0.00001 0.00000 0.00001 0.00001 0.00001 0.00006 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00006 -0.00001 0.00001 -0.00001 0.00002 0.00002 0.00002 0.00008 0.00009 0.00012 -0.00039 0.00010 -0.00022 0.00023 0.00021 0.00007 -0.00024 0.00018 -0.00019 0.00016 0.00003 0.00005 -0.00004 -0.00001 0.00005 -0.00001 -0.00003 -0.00010 0.00004 0.00005 0.00001 0.00014 -0.00015 0.00001 -0.00017 0.00015 0.00003 0.00000 -0.00003 -0.00003 0.00001 0.00002 0.00025 0.00006 0.00000 -0.00014 -0.00010 -0.00006 0.00003 0.00004 -0.00010 0.00001 -0.00011 0.00013 -0.00017 0.00004 -0.00004 -0.00006 0.00007 0.00017 0.00003 0.00001 -0.00004 0.00003 -0.00006 0.00004 0.00002 0.00009 0.00001 -0.00004 -0.00002 -0.00005 0.00194 0.00197 0.00193 -0.00050 -0.00049 -0.00050 0.00149 0.00181 0.00181 0.00194 0.00226 0.00226 0.00187 0.00219 0.00219 -0.00132 -0.00145 -0.00187 -0.00199 -0.00160 -0.00173 -0.00072 -0.00086 -0.00063 -0.00041 -0.00056 -0.00033 -0.00069 -0.00083 -0.00060 -0.00110 -0.00095 -0.00145 -0.00130 -0.00143 -0.00128 0.00020 0.00018 0.00006 0.00004 -0.00034 -0.00029 -0.00018 -0.00014 0.00067 0.00080 0.00068 0.00082 0.00013 0.00022 0.00011 0.00020 -0.00018 -0.00028 -0.00026 -0.00036 0.00070 0.00054 0.00075 0.00079 0.00062 0.00084 0.00004 0.00001 0.00015 0.00012 0.00014 0.00007 -0.00005 0.00003 -0.00003 -0.00016 0.00014 0.00017 0.00009 0.00012 -0.00064 -0.00058 -0.00055 -0.00067 -0.00061 -0.00058 -0.00001 -0.00010 0.00001 0.00007 -0.00002 0.00009 0.00017 0.00008 0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="192">2.40630 2.75684 1.88921 2.77523 1.87195 2.93253 2.91776 2.93156 2.09537 2.87772 2.08720 2.09550 2.68780 2.65091 2.80140 2.69457 2.69657 2.87113 2.71258 2.87905 2.68053 2.07156 2.87244 2.10469 2.08603 2.93392 2.09222 2.08554 2.09326 2.08819 2.07808 2.09220 2.08371 2.08916 2.08267 2.09925 1.86483 1.90596 1.83623 2.01902 1.93192 1.93635 1.87139 1.86474 1.82609 1.96271 1.93260 1.95762 1.92414 1.86205 1.95297 2.23686 2.09314 1.89267 2.12410 2.26641 2.14499 2.24105 1.89688 2.05698 2.10665 2.11954 2.10092 2.08905 2.09293 2.09238 2.10472 2.08608 2.09873 2.11281 2.07152 1.94602 1.94475 1.84905 1.90890 1.92247 1.89124 1.95922 1.92979 1.93762 1.89512 1.87659 1.86190 1.93228 1.95142 1.93599 1.86262 1.87725 1.90128 1.94472 1.93609 1.95633 1.87658 1.86689 1.87940 1.95823 1.82163 1.93887 1.92894 1.92800 1.88424 -0.87148 1.26683 -2.96305 1.09169 -3.10242 -1.07606 -0.18147 -2.31056 1.89130 -2.32481 1.82928 -0.25203 1.83455 -0.29454 -2.37586 -2.94442 0.17395 -0.74884 2.36953 1.28139 -1.88342 -3.07036 1.05407 -1.02271 1.12335 -1.03541 -3.11218 -0.91098 -3.06974 1.13667 0.13530 -3.02873 2.26773 -0.89631 -1.94319 1.17596 -0.02766 3.11307 3.13430 -0.00816 -3.12030 0.01829 -0.00273 3.13586 3.02223 -0.09448 -0.11840 3.04807 0.01651 -3.11971 -3.12616 0.02081 -0.01428 3.10156 3.12190 -0.04545 1.97003 -2.23877 -0.11269 -1.16599 0.90840 3.03447 0.00400 -3.12022 -3.11179 0.04718 -1.56833 2.59566 0.53265 1.54763 -0.57156 -2.63458 0.00474 3.12937 -3.13388 -0.00925 1.12954 -3.06351 -0.96200 -1.99495 0.09518 2.19670 3.07155 1.04630 -1.03785 -1.07269 -3.09795 1.10108 0.93559 -1.08967 3.10937</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">0.000080 0.000016 0.006589 0.001136</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">-1.803480e-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 3 3 4 4 4 4 5 5 5 6 6 7 7 9 9 10 10 11 11 12 13 13 14 14 14 15 15 15 16 16 16 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">8 13 34 17 35 5 8 13 18 6 19 20 7 11 8 9 10 15 12 14 12 21 16 22 23 17 24 25 26 27 28 29 30 31 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="36">1.2734 1.459 0.9998 1.4686 0.9906 1.5518 1.544 1.5512 1.1088 1.5228 1.1045 1.1089 1.4223 1.4028 1.4824 1.4259 1.427 1.5193 1.4354 1.5235 1.4185 1.0962 1.52 1.1137 1.1039 1.5526 1.1071 1.1036 1.1077 1.105 1.0997 1.1071 1.1027 1.1055 1.1021 1.1109</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">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 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">13 17 5 5 5 8 8 13 4 4 4 6 6 19 5 5 7 6 6 8 1 1 4 7 7 10 9 9 12 6 6 12 10 10 11 2 2 2 4 4 22 10 10 10 17 17 24 9 9 9 26 26 27 12 12 12 29 29 30 3 3 3 14 14 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">2 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 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">34 35 8 13 18 13 18 18 6 19 20 19 20 20 7 11 11 8 9 9 4 7 7 10 15 15 12 14 14 12 21 21 11 16 16 4 22 23 22 23 23 17 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 14 32 33 32 33 33</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">106.842 109.198 105.2017 115.7041 110.6849 110.9576 107.2098 106.8295 104.6237 112.4686 110.7195 112.1747 110.2358 106.6856 111.8939 128.1651 119.9286 108.4395 121.7027 129.8578 122.9042 128.4002 108.6801 117.8558 120.6942 121.4492 120.373 119.7035 119.9073 119.8831 120.5916 119.5251 120.2505 121.0541 118.6881 111.4845 111.4229 105.9427 109.3799 110.1553 108.3634 112.2532 110.5667 111.0231 108.5818 107.5268 106.6717 110.7207 111.8059 110.9266 106.7241 107.5547 108.9254 111.4228 110.9292 112.0914 107.5186 106.9684 107.6794 112.1976 104.3668 111.0882 110.5227 110.4674 107.9622</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="90">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">34 34 34 35 35 35 8 8 8 13 13 13 18 18 18 5 5 13 13 18 18 5 5 5 8 8 8 18 18 18 4 4 19 19 20 20 5 5 11 11 5 5 7 7 6 6 9 9 6 6 8 8 7 7 15 15 7 7 7 10 10 10 9 9 14 14 9 9 9 12 12 12 6 6 21 21 10 10 10 11 11 11 10 10 10 24 24 24 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">13 13 13 17 17 17 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 6 6 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 15 15 15 15 15 15 12 12 12 12 14 14 14 14 14 14 12 12 12 12 16 16 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">4 22 23 14 32 33 6 19 20 6 19 20 6 19 20 1 7 1 7 1 7 2 22 23 2 22 23 2 22 23 7 11 7 11 7 11 8 9 8 9 12 21 12 21 1 4 1 4 10 15 10 15 12 14 12 14 26 27 28 26 27 28 11 16 11 16 17 24 25 17 24 25 10 16 10 16 29 30 31 29 30 31 3 32 33 3 32 33 3 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">-50.0431 72.4709 -169.8807 62.5779 -177.7272 -61.6251 -10.4826 -132.4894 108.2602 -133.3126 104.6806 -14.5698 105.0053 -17.0015 -136.2519 -168.6272 10.0496 -42.7984 135.8784 73.51 -107.8132 -175.8774 60.4428 -58.5607 64.3871 -59.2927 -178.2962 -52.1555 -175.8354 65.1612 7.8151 -173.4793 130.0142 -51.2802 -111.2549 67.4508 -1.5958 178.3554 179.5784 -0.4703 -178.7603 1.065 -0.1461 179.6792 173.1228 -5.4596 -6.8232 174.5945 0.9383 -178.7585 -179.122 1.1812 -0.808 177.7225 178.8864 -2.5831 112.8342 -128.3025 -6.4999 -66.8516 52.0117 173.8143 0.2267 -178.7765 -178.3009 2.6959 -89.8663 148.7163 30.5214 88.6711 -32.7462 -150.9412 0.2637 179.2902 -179.5635 -0.5369 64.7544 -175.4932 -55.0866 -114.264 5.4884 125.895 175.9875 59.9539 -59.4651 -61.4648 -177.4983 63.0826 53.5956 -62.438</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="2.1510"
                                 y3="-1.9431"
                                 z3="-0.1250">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.7518"
                                 y3="-1.0365"
                                 z3="0.2735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.0706"
                                 y3="-1.4093"
                                 z3="-0.3773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.9648"
                                 y3="0.3188"
                                 z3="-0.5495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.1989"
                                 y3="1.6574"
                                 z3="-0.4371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.7830"
                                 y3="1.2481"
                                 z3="-0.1820">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.6322"
                                 y3="-0.1263"
                                 z3="-0.0489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.9353"
                                 y3="-0.7482"
                                 z3="-0.2227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.5854"
                                 y3="-0.7297"
                                 z3="0.2069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.6986"
                                 y3="0.1016"
                                 z3="0.3301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.3215"
                                 y3="2.0754"
                                 z3="-0.0575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.5681"
                                 y3="1.4945"
                                 z3="0.1987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.1541"
                                 y3="0.2438"
                                 z3="0.3931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.0454"
                                 y3="-0.4921"
                                 z3="0.6031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.7156"
                                 y3="-2.2082"
                                 z3="0.3435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.7596"
                                 y3="2.3876"
                                 z3="0.3326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.8061"
                                 y3="-0.8338"
                                 z3="-0.6813">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.2833"
                                 y3="0.1497"
                                 z3="-1.5860">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.2772"
                                 y3="2.2220"
                                 z3="-1.3723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.5706"
                                 y3="2.2779"
                                 z3="0.3853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.2097"
                                 y3="3.1509"
                                 z3="-0.1558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.8624"
                                 y3="0.3911"
                                 z3="1.4386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.9025"
                                 y3="0.9988"
                                 z3="0.1337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.6601"
                                 y3="0.1828"
                                 z3="1.2115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-2.9826"
                                 y3="-1.3708"
                                 z3="1.2563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.4150"
                                 y3="-2.5206"
                                 z3="1.3486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.7174"
                                 y3="-2.5954"
                                 z3="0.1485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.0908"
                                 y3="-2.7262"
                                 z3="-0.3909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.1404"
                                 y3="2.3726"
                                 z3="1.3588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.5047"
                                 y3="3.4289"
                                 z3="0.1037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.5545"
                                 y3="2.1055"
                                 z3="-0.3631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.2526"
                                 y3="-1.5554"
                                 z3="-1.2904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.9757"
                                 y3="0.0507"
                                 z3="-1.3031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.1564"
                                 y3="-1.6853"
                                 z3="0.6850">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.5673"
                                 y3="-0.7601"
                                 z3="0.1494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1479999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18O3/c1-8-5-10-6-11(7-16)14(17)13(10)9(2)12(8)3-4-15/h5,11,15-16H,3-4,6-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,17,11,5,13,12,9,6,4,10,7,8,3,2,1/CRV:5.3,8.3,9.3,10.3,12.3,13.3,14.3,17.1/rA:35O1OOCCC3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s7;s9;s6;s10s11;s2s4;s10;s9;s12;s3s14;s4;s5;s5;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.782964 0.000000 7.245696 9.850993 0.000000 2.441037 2.389045 8.220927 0.000000 3.614319 3.778802 7.890111 1.546314 0.000000 3.472525 4.601983 6.431528 2.399772 1.495786 0.000000 2.369242 4.231254 5.854559 2.426878 2.405584 1.389040 0.000000 1.218137 2.874370 7.038721 1.518275 2.429478 2.305356 1.454316 0.000000 3.011708 5.346426 4.573857 3.778282 3.723615 2.436279 1.382778 2.557113 0.000000 4.382617 6.550278 3.762129 4.750597 4.266101 2.781195 2.372384 3.772662 1.394795 0.000000 4.718703 5.960860 5.899098 3.758653 2.582874 1.385585 2.399396 3.618446 2.829865 2.437729 0.000000 5.074799 6.808281 4.585994 4.742284 3.823750 2.394435 2.744015 4.181040 2.431632 1.405157 1.398962 0.000000 3.010543 1.417998 9.403263 1.519393 2.551530 3.564221 3.568770 2.507259 4.842028 5.854766 4.856830 5.860513 0.000000 5.444089 7.823128 2.429789 6.173212 5.762382 4.278005 3.752820 5.055186 2.503004 1.496957 3.801063 2.508492 7.240059 0.000000 2.916705 5.591980 4.485958 4.552859 4.903724 3.803677 2.510946 3.078872 1.490494 2.510308 4.320341 3.802330 5.452407 2.905230 0.000000 6.563410 8.255246 4.501236 6.150349 5.070735 3.756766 4.239050 5.673067 3.802697 2.520223 2.488770 1.495068 7.238701 2.906462 5.029854 0.000000 6.084986 8.613384 1.422173 6.869567 6.505823 5.063936 4.538611 5.760322 3.342551 2.517828 4.582031 3.347241 8.104341 1.531374 3.534173 3.535615 0.000000 2.792210 2.649774 8.583652 1.097438 2.183816 3.070700 3.076879 2.117053 4.353697 5.337891 4.363395 5.341322 2.164251 6.727296 5.027312 6.723531 7.214246 0.000000 4.349683 4.410230 8.256302 2.184483 1.095218 2.144278 3.157836 3.203211 4.404643 4.816767 2.916065 4.217064 3.248487 6.292743 5.614935 5.320100 6.842655 2.313511 0.000000 4.272389 3.969305 8.518506 2.206200 1.095227 2.139587 3.118670 3.151278 4.363235 4.792223 2.932801 4.216322 2.577808 6.265764 5.561111 5.331589 7.175139 2.987173 1.782797 0.000000 5.614507 6.506543 6.668796 4.272381 2.847986 2.146343 3.385301 4.450672 3.915579 3.427995 1.085754 2.171309 5.272122 4.678522 5.406033 2.706132 5.393336 4.822211 2.920171 2.963948 0.000000 3.289715 2.046102 9.291793 2.182534 2.808736 3.583783 3.593682 2.787766 4.749337 5.677790 4.751863 5.678483 1.095380 7.013972 5.377145 7.004294 8.049860 3.088986 3.710285 2.517579 5.171132 0.000000 4.036391 2.045654 10.272429 2.164219 2.840602 4.139094 4.419803 3.461691 5.754139 6.664688 5.337209 6.489885 1.094265 8.100138 6.472396 7.789487 8.936574 2.510009 3.264423 2.671546 5.554272 1.775914 0.000000 6.330448 8.551409 2.654916 6.856305 6.262604 4.776803 4.484193 5.850828 3.360901 2.151962 4.042097 2.668855 7.857176 1.097040 3.891065 2.538604 2.153482 7.485847 6.788659 6.625230 4.752303 7.528809 8.668658 0.000000 5.346902 7.803755 2.651391 6.441058 6.235827 4.806983 4.039691 5.173085 2.694219 2.162051 4.547947 3.365898 7.367804 1.096689 2.583357 3.876664 2.172744 7.046424 6.890809 6.701469 5.488968 7.070470 8.309635 1.695490 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
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                            size="3">0.9923510 0.2574111 0.2121401</array>
                  </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="|"
                            dictRef="cc:occupation"
                            size="206">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</array>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="206">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="206">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="206">1.13241 0.85924 0.96818 0.84908 1.32718 1.09194 0.99557 0.41543 0.20330 0.35534 1.13225 0.85958 0.94116 0.89007 1.19957 0.97640 1.30067 0.43311 0.19685 0.49321 1.13229 0.85954 0.94532 0.89035 1.03760 1.17117 1.25700 0.26849 0.40116 0.44691 1.17422 0.81397 0.72578 0.56174 0.89721 0.85750 0.91502 0.03348 0.00856 0.17735 1.17418 0.81415 0.71963 0.65830 0.87364 0.90317 0.93506 0.11749 0.15426 0.25504 1.17435 0.81365 0.76120 0.36550 0.92220 0.93980 0.74805 -0.08881 -0.19375 0.17822 1.17421 0.81363 0.75004 0.43317 0.92916 0.93219 0.81660 0.05018 -0.03271 0.23108 1.17454 0.81352 0.79189 0.32162 0.93678 0.88365 0.69101 0.18565 0.07943 0.16015 1.17434 0.81368 0.75906 0.36787 0.93379 0.92690 0.75022 -0.04783 -0.06488 0.18142 1.17429 0.81377 0.74778 0.43778 0.91096 0.91908 0.79597 -0.11817 -0.10263 0.18724 1.17428 0.81392 0.74579 0.56992 0.92286 0.94364 0.79327 0.21284 0.27166 0.24675 1.17437 0.81378 0.75979 0.36752 0.91873 0.92496 0.75135 -0.05375 -0.23851 0.19983 1.17435 0.81419 0.74672 0.60494 0.89055 0.79196 0.93431 0.15299 0.10417 0.19167 1.17418 0.81406 0.71894 0.72087 0.88835 0.93920 0.88595 0.16897 0.20574 0.15566 1.17410 0.81426 0.72231 0.71027 0.95311 0.88048 0.93556 0.21974 0.15912 0.26226 1.17414 0.81423 0.72344 0.72674 0.91138 0.91811 0.92928 0.20484 0.23636 0.22691 1.17436 0.81420 0.74721 0.58316 0.76749 0.93250 0.90891 0.08511 0.23125 0.10302 0.51244 0.20633 0.51514 0.24272 0.51470 0.24580 0.52155 0.22130 0.52194 0.28069 0.52141 0.24789 0.52020 0.25502 0.51543 0.21982 0.51048 0.23995 0.51792 0.24082 0.50865 0.21693 0.51246 0.24839 0.51576 0.23931 0.51467 0.25415 0.52038 0.24570 0.52382 0.27817 0.48871 0.14595 0.50032 0.16357</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.0957 5.1945 1.3330</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.1922</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-117.3296 -103.1096 -98.9600</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.7130 -3.6581 -3.3167</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-10.8632 3.3568 7.5064 0.7130 -3.6581 -3.3167</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-87.6180 23.2757 -3.6547 16.0162 106.3667 36.0459 13.8268 -5.0704 3.3225 -1.1335</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5556.4108 -1330.8050 -235.8999 -88.6438 -159.6591 -39.4862 -8.0873 -8.1321 1.5967 -1172.3651 -832.3830 -260.6492 -61.9654 1.8530 -7.3044</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.311069"
                                 y3="-1.971769"
                                 z3="0.082098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.995167"
                                 y3="-1.053735"
                                 z3="-0.01191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.14601"
                                 y3="-1.504115"
                                 z3="-0.507728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.992735"
                                 y3="0.333265"
                                 z3="-0.521038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.234401"
                                 y3="1.67677"
                                 z3="-0.354093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.784167"
                                 y3="1.273583"
                                 z3="-0.123386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.644144"
                                 y3="-0.132356"
                                 z3="0.040192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.980119"
                                 y3="-0.757124"
                                 z3="-0.109069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.621772"
                                 y3="-0.733801"
                                 z3="0.302661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.762742"
                                 y3="0.119867"
                                 z3="0.377997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.343154"
                                 y3="2.103946"
                                 z3="-0.037019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.620262"
                                 y3="1.538322"
                                 z3="0.210206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.31076"
                                 y3="0.19984"
                                 z3="0.286003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.143278"
                                 y3="-0.483375"
                                 z3="0.604607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.740735"
                                 y3="-2.235369"
                                 z3="0.501287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.820777"
                                 y3="2.464767"
                                 z3="0.31478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.856487"
                                 y3="-0.836848"
                                 z3="-0.728382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.248916"
                                 y3="0.157749"
                                 z3="-1.585516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.348762"
                                 y3="2.337877"
                                 z3="-1.231443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.620015"
                                 y3="2.238878"
                                 z3="0.52055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.246946"
                                 y3="3.189417"
                                 z3="-0.156142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.089399"
                                 y3="0.293995"
                                 z3="1.373435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.012914"
                                 y3="1.003288"
                                 z3="0.003195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.785157"
                                 y3="0.216909"
                                 z3="1.17326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.077683"
                                 y3="-1.408971"
                                 z3="1.202061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.027055"
                                 y3="-2.471167"
                                 z3="1.545032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.518532"
                                 y3="-2.675063"
                                 z3="-0.148867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.217584"
                                 y3="-2.73544"
                                 z3="0.299198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.248633"
                                 y3="2.458549"
                                 z3="1.335889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.537776"
                                 y3="3.504263"
                                 z3="0.079808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.632424"
                                 y3="2.173247"
                                 z3="-0.37691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.264279"
                                 y3="-1.568854"
                                 z3="-1.301146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.978681"
                                 y3="0.071362"
                                 z3="-1.356263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.317192"
                                 y3="-1.782763"
                                 z3="0.07962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.753163"
                                 y3="-0.888041"
                                 z3="-0.024965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1479999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18O3/c1-8-5-10-6-11(7-16)14(17)13(10)9(2)12(8)3-4-15/h5,11,15-16H,3-4,6-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,17,11,5,13,12,9,6,4,10,7,8,3,2,1/CRV:5.3,8.3,9.3,10.3,12.3,13.3,14.3,17.1/rA:35O1OOCCC3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s7;s9;s6;s10s11;s2s4;s10;s9;s12;s3s14;s4;s5;s5;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.838310 0.000000 7.494973 10.163275 0.000000 2.478229 2.488517 8.343579 0.000000 3.675320 3.898022 8.038165 1.551756 0.000000 3.592488 4.812626 6.559750 2.433126 1.522815 0.000000 2.482707 4.447815 5.975602 2.459199 2.440761 1.422333 0.000000 1.273356 3.031161 7.176255 1.544039 2.459377 2.356751 1.482376 0.000000 3.191046 5.634831 4.660348 3.857690 3.794721 2.487524 1.425893 2.634369 0.000000 4.588947 6.870132 3.855947 4.844416 4.351673 2.840632 2.443528 3.874965 1.426968 0.000000 4.865239 6.202360 6.025537 3.807591 2.631883 1.402788 2.445766 3.686260 2.871554 2.474680 0.000000 5.271861 7.108586 4.711979 4.823548 3.898208 2.441853 2.819150 4.281792 2.483561 1.435434 1.418469 0.000000 2.959092 1.458978 9.641782 1.551227 2.627225 3.709095 3.689830 2.550245 5.020143 6.074725 5.038738 6.080650 0.000000 5.677873 8.181669 2.508013 6.291632 5.874076 4.363680 3.845302 5.180103 2.551838 1.523527 3.866085 2.561717 7.492061 0.000000 3.091718 5.878793 4.578131 4.645625 4.988782 3.876634 2.559915 3.156072 1.519312 2.570376 4.390615 3.885748 5.611969 2.975293 0.000000 6.787698 8.577621 4.672820 6.248105 5.159764 3.821849 4.338909 5.797312 3.881573 2.573323 2.528353 1.520024 7.482616 2.979857 5.143213 0.000000 6.323264 8.883251 1.468605 6.951546 6.599794 5.133771 4.619816 5.869912 3.396623 2.554045 4.633547 3.394567 8.295036 1.552569 3.629856 3.614076 0.000000 2.862750 2.644489 8.625439 1.108850 2.202968 3.075370 3.084140 2.150985 4.397988 5.382707 4.369039 5.370241 2.152177 6.787328 5.098929 6.765696 7.225694 0.000000 4.505537 4.471438 8.453181 2.222127 1.104484 2.192823 3.259575 3.312802 4.540128 4.941086 2.954283 4.297766 3.274642 6.441510 5.784629 5.397319 6.988353 2.385080 0.000000 4.244671 4.094651 8.682079 2.203449 1.108902 2.171816 3.123710 3.127605 4.403803 4.870225 3.018189 4.308949 2.659193 6.374424 5.595883 5.449366 7.277706 3.026901 1.775629 0.000000 5.765245 6.745732 6.793650 4.334316 2.912795 2.175933 3.444818 4.531801 3.967700 3.464835 1.096218 2.178605 5.468615 4.738869 5.486743 2.715049 5.437560 4.843055 2.935830 3.095304 0.000000 3.156532 2.134472 9.595038 2.189347 2.887462 3.758275 3.718749 2.784193 4.939439 5.938752 4.991276 5.958329 1.113721 7.314850 5.521642 7.320078 8.296599 3.079020 3.740676 2.582455 5.433872 0.000000 4.019596 2.057155 10.476251 2.192002 2.881209 4.239267 4.514112 3.508490 5.903969 6.843276 5.468138 6.657938 1.103870 8.312360 6.621290 7.974944 9.087771 2.520045 3.225393 2.742317 5.698305 1.798203 0.000000 6.568480 8.950601 2.763976 6.987418 6.379583 4.865858 4.585253 5.985943 3.415962 2.175322 4.107684 2.713002 8.144409 1.107146 3.966575 2.592273 2.175255 7.555960 6.921421 6.748379 4.808539 7.877478 8.910303 0.000000 5.532605 8.171342 2.685220 6.546330 6.337323 4.885365 4.102644 5.265484 2.701162 2.178417 4.620991 3.434297 7.616858 1.103622 2.575916 3.982350 2.158812 7.088798 7.029021 6.799635 5.568031 7.368619 8.527253 1.773368 0.000000 3.678674 6.379682 4.702638 5.319040 5.607954 4.481885 3.244608 3.836285 2.173977 2.935415 4.888994 4.267277 6.100139 3.051904 1.107692 5.393923 3.980590 5.915695 6.498604 6.044436 5.961944 5.818390 7.136548 3.869250 2.334731 0.000000 3.900489 6.713847 3.828642 5.435078 5.750224 4.571092 3.343392 3.990066 2.185532 2.854620 4.922698 4.229881 6.514201 2.830374 1.104988 5.322468 3.030001 5.728642 6.423201 6.459296 6.000759 6.525458 7.497544 3.905011 2.420526 1.775505 0.000000 2.238974 5.074467 5.561963 4.217961 4.895093 4.070855 2.650487 2.680848 2.170504 3.475727 4.883353 4.653025 5.036877 4.057150 1.099676 6.022793 4.610708 4.594742 5.711684 5.528518 5.960458 5.032138 6.087766 5.049979 3.665170 1.780749 1.794020 0.000000 7.218726 9.061620 4.764626 6.849795 5.790586 4.449393 4.852354 6.306211 4.261345 2.931700 3.233021 2.183019 7.959174 3.033280 5.386926 1.107142 3.935777 7.486417 6.159269 5.929087 3.430809 7.650714 8.493940 2.310682 3.873609 5.411215 5.617092 6.329843 0.000000 7.314248 8.805055 5.677317 6.403342 5.128516 4.006560 4.832306 6.213410 4.656385 3.484786 2.605935 2.173421 7.606850 4.067346 6.029127 1.102658 4.608408 6.888996 5.192118 5.329002 2.324371 7.476546 7.954474 3.682159 5.068611 6.335213 6.266994 6.824517 1.782295 0.000000 7.260644 9.218567 3.978824 6.877430 5.887839 4.514415 4.876353 6.337148 4.239902 2.877840 3.307510 2.190121 8.211453 2.874070 5.344996 1.105527 3.038817 7.271575 6.044164 6.316862 3.541582 8.137681 8.732420 2.500722 3.953881 5.661483 5.294020 6.274941 1.778307 1.782821 0.000000 5.758491 8.375317 2.043187 6.586110 6.454957 5.084927 4.374756 5.439086 3.201929 2.815300 4.860088 3.826424 7.939051 2.196542 3.171952 4.367838 1.102089 6.744163 6.839126 7.241707 5.749477 8.043642 8.765224 3.095634 2.515238 3.730961 2.366237 4.005670 4.813956 5.307670 3.872087 0.000000 6.767882 9.143472 2.136538 7.026153 6.494926 5.064587 4.833436 6.144036 3.830033 2.814320 4.369080 3.188720 8.451531 2.202417 4.388142 3.140305 1.110861 7.231748 6.722292 7.194675 5.008833 8.520254 9.141411 2.541087 3.090017 4.857372 3.879818 5.312940 3.671419 3.990404 2.344556 1.789893 0.000000 2.015008 0.999755 9.485505 2.567596 4.061341 4.675974 4.026993 2.559190 5.054051 6.377666 6.069509 6.804411 1.993327 7.590957 5.095614 8.309478 8.267808 2.771187 4.751135 4.387303 6.753482 2.457391 2.872621 8.416816 7.488910 5.584111 5.907967 4.214569 8.764054 8.656976 8.891278 7.709149 8.620965 0.000000 8.137430 10.749615 0.990576 8.844682 8.395699 6.886144 6.442115 7.734847 5.144152 4.135422 6.182259 4.798272 10.127326 2.715071 5.216959 4.467173 2.023560 9.196000 8.803597 8.954626 6.852831 10.011431 10.930980 2.555329 2.989172 5.225637 4.597923 6.258417 4.395936 5.444449 3.740706 2.878660 2.416939 10.110564 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9537833 0.2430115 0.2006969</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= 200 200 200 200 200 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 9591 NPrTT= 48616 LenC2= 8646 LenP2D= 28386.</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= 206 RedAO= T EigKep= 2.82D-04 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 199 199 199 199 199 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-768.585741451318</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.655156891089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.069415439770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.868218160121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.213061269033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.877790931541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009572771420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.941379498009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.063588566468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.943884082649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002504584640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.943981495875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097413226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.944000943009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019447134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.944002775342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001832333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.944084102748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000081327406</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.944084365427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000262679</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.944084303897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000061531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.944084467765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000163868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.944084478974</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000011209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.944084479268</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.944084479361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.944084479367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-768.944084479</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">7.666348095413e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.238960602539e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.481072001192e+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=231886349.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148400 IEndB=      148400 NGot=   939524096 MDV=   712072516</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072516 LenY=   712029639</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=  21321 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.21794977e+00 2.04365731e+00 5.24439388e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="35">8 8 8 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021446213 -0.074882744 0.008617549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035355867 -0.011042215 -0.003436738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017652731 -0.024847545 -0.002967409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007850754 0.018756433 -0.000830761</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003655578 -0.004552506 -0.007861306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002610752 0.016406953 0.000758130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017147253 0.003700336 -0.003562154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014218028 0.043531380 -0.006078793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014880768 -0.014006595 0.000822386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011511116 -0.002021932 0.006314436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002738754 0.006338708 -0.001172534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003079104 0.014238165 -0.002372973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001107436 0.002092818 -0.000788347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004157901 0.001040999 0.008271255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000225824 -0.013447145 -0.008455149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001323479 0.009782378 -0.000898127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011033595 0.004037109 -0.002103892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007363627 -0.001607160 -0.003113058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001720868 0.007120407 -0.002896266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004478995 0.005468824 0.003624989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001836397 0.007161959 -0.000376009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007890203 0.010011207 0.008897808</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005019372 0.003035514 -0.002039234</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004663588 0.009539116 -0.000277367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002154371 -0.008657162 -0.003621871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003826295 -0.005953546 0.004664801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008895787 0.002425089 0.003415830</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009660390 -0.002122353 0.002148452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006822850 -0.000473111 0.005534171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002196578 0.004457447 -0.000526478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008111830 -0.002744777 -0.001247045</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001504500 -0.005440342 -0.001371708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006205925 0.011646548 -0.005857273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009147212 -0.016301155 -0.000102256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012188939 0.007308899 0.008886942</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.074882744</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.012033724</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">-768.972676089904</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.972699663900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023573996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.972761727470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062063570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.972760420654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001306816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.972762277083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001856429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.972762287626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.972762349780</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.972762351159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.972762351389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.972762351407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.972762351405</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">-768.972762351</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.651788215488e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.183289405682e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.454016936307e+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=231886349.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148400 IEndB=      148400 NGot=   939524096 MDV=   712072516</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072516 LenY=   712029639</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=  21321 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="206">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="206">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="206">-18.767031 -18.764054 -18.736441 -9.993671 -9.954764 -9.943116 -9.938746 -9.936433 -9.932719 -9.927950 -9.921212 -9.919660 -9.918399 -9.916922 -9.911959 -9.911494 -9.890393 -0.955719 -0.933330 -0.907120 -0.813657 -0.769431 -0.727519 -0.711802 -0.676129 -0.649896 -0.638054 -0.619007 -0.582988 -0.573899 -0.536530 -0.522558 -0.493521 -0.466930 -0.457661 -0.450023 -0.425000 -0.418258 -0.407683 -0.400987 -0.390443 -0.385072 -0.383741 -0.376202 -0.372035 -0.368295 -0.362235 -0.356219 -0.352168 -0.341486 -0.337382 -0.329714 -0.325882 -0.316388 -0.307673 -0.296902 -0.281496 -0.266131 -0.236050 -0.233429 -0.218955 -0.206690 -0.202490 -0.099329 -0.053111 -0.011720 0.027591 0.061756 0.069331 0.073900 0.081037 0.087537 0.095252 0.103412 0.113245 0.114595 0.118267 0.131085 0.136038 0.137834 0.141386 0.147977 0.151721 0.153442 0.155413 0.161610 0.170444 0.170792 0.178053 0.186027 0.194093 0.202229 0.207511 0.220300 0.227173 0.234965 0.240551 0.246888 0.253995 0.262633 0.271051 0.281007 0.287120 0.291425 0.301105 0.302950 0.308674 0.321529 0.326217 0.338757 0.345073 0.350709 0.361517 0.362287 0.368432 0.380453 0.386437 0.387690 0.394636 0.399411 0.410917 0.416540 0.426464 0.430093 0.440864 0.453012 0.472058 0.478248 0.482125 0.500500 0.508244 0.515926 0.528557 0.537752 0.553740 0.563113 0.574449 0.599955 0.616164 0.631357 0.639804 0.668713 0.677652 0.694852 0.750785 0.755393 0.779699 0.803512 0.808015 0.821358 0.837937 0.845797 0.849331 0.888210 0.898171 0.920326 0.926961 0.935350 0.961173 0.979105 0.980496 1.003467 1.005727 1.034327 1.058708 1.074032 1.076307 1.090235 1.104153 1.106992 1.112801 1.118299 1.149685 1.157107 1.174792 1.188243 1.199591 1.207325 1.247533 1.253587 1.281246 1.284786 1.330767 1.380476 1.426739 1.499806 1.645944 1.679666 1.703590 22.295749 22.509774 22.530539 22.553734 22.588835 22.607379 22.614551 22.640611 22.645311 22.661441 22.688083 22.719537 22.733158 22.828295 41.473393 41.520477 41.548962</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="206">29.119021 29.117108 29.118590 15.954665 15.960053 15.959957 15.955412 15.954876 15.952995 15.954547 15.951188 15.956266 15.955681 15.953199 15.955553 15.955447 15.954915 2.591751 2.544826 2.551010 1.488401 1.463128 1.518549 1.502544 1.589309 1.539428 1.444247 1.632782 1.573368 1.545471 1.464741 1.436218 1.412842 1.238697 1.232600 1.452257 1.574579 1.397974 1.275991 1.119992 1.042372 1.395796 1.328556 1.258517 1.336830 1.143549 1.482696 1.628914 1.332567 1.444625 1.527801 1.255794 1.182064 1.487389 1.555276 1.404895 1.917884 2.109674 1.741074 1.426445 1.713444 2.289790 2.263281 1.772259 1.452058 1.738868 1.376753 1.389500 1.416388 1.521260 1.216530 1.078335 1.111373 1.334416 1.280338 1.180070 1.341187 1.181186 1.191805 1.201305 1.574594 1.133400 1.419465 1.493001 1.151517 1.474146 1.394822 1.384434 1.355548 1.507743 1.303087 1.586395 1.283427 1.250371 1.417607 1.483090 1.685146 1.504355 1.541800 1.215460 1.475145 1.676066 1.601589 1.663197 1.653645 2.060451 1.686634 2.088794 1.779523 1.734377 1.622188 1.707406 2.121930 1.738232 1.521664 2.074150 2.322415 1.866117 2.096966 2.329144 1.889527 2.163451 2.225560 2.239811 2.154518 1.882120 2.280792 1.987816 1.867241 1.969832 2.336263 2.021755 1.938150 1.883214 1.966985 1.870562 2.324692 2.111483 2.542215 2.959978 2.524825 2.353383 2.341590 2.475023 2.522397 2.670120 2.492419 2.581534 2.273341 2.514791 2.996010 2.600999 2.620977 3.054688 3.007470 3.004751 2.976761 2.842822 2.951995 2.849709 2.773843 2.799357 2.752345 3.014548 2.794622 2.647858 2.762472 2.701700 2.666073 2.706332 2.763438 2.660571 2.815533 2.839580 2.916512 2.961665 2.738679 2.904683 2.955342 2.805203 2.931422 2.734953 2.692920 2.966526 3.044136 2.984326 4.577569 4.993051 4.990174 57.415040 57.412105 57.402213 57.409972 57.413356 57.402365 57.402492 57.397905 57.395001 57.390613 57.379597 57.398216 57.397398 57.390334 105.851814 105.850096 105.843173</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.651788215488D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4073S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Sep  7 13:11:08 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.197674 -0.422856 -0.409819 -0.164837 -0.604918 0.379598 -0.097555 -0.038247 0.205424 0.233920 -0.694920 0.381929 -0.405838 -0.671908 -0.831205 -0.865426 -0.347200 0.281225 0.242141 0.239507 0.257149 0.197376 0.230699 0.224784 0.264748 0.249572 0.241261 0.274421 0.239151 0.244933 0.231184 0.233923 0.198005 0.365341 0.336112</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-9.94312 -9.93875 -9.93643 -9.93272 -9.92795 -9.92121 -9.91966 -9.91840 -9.91692 -9.91196 -9.91149 -9.89039 -0.95572 -0.93333 -0.90712 -0.81366 -0.76943 -0.72752 -0.71180 -0.67613 -0.64990 -0.63805 -0.61901 -0.58299 -0.57390 -0.53653 -0.52256 -0.49352 -0.46693 -0.45766 -0.45002 -0.42500 -0.41826 -0.40768 -0.40099 -0.39044 -0.38507 -0.38374 -0.37620 -0.37204 -0.36829 -0.36224 -0.35622 -0.35217 -0.34149 -0.33738 -0.32971 -0.32588 -0.31639 -0.30767 -0.29690 -0.28150 -0.26613 -0.23605 -0.23343 -0.21896 -0.20669 -0.20249</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.09933 -0.05311 -0.01172 0.02759 0.06176 0.06933 0.07390 0.08104 0.08754 0.09525 0.10341 0.11325 0.11460 0.11827 0.13109 0.13604 0.13783 0.14139 0.14798 0.15172 0.15344 0.15541 0.16161 0.17044 0.17079 0.17805 0.18603 0.19409 0.20223 0.20751 0.22030 0.22717 0.23496 0.24055 0.24689 0.25400 0.26263 0.27105 0.28101 0.28712 0.29142 0.30110 0.30295 0.30867 0.32153 0.32622 0.33876 0.34507 0.35071 0.36152 0.36229 0.36843 0.38045 0.38644 0.38769 0.39464 0.39941 0.41092 0.41654 0.42646 0.43009 0.44086 0.45301 0.47206 0.47825 0.48212 0.50050 0.50824 0.51593 0.52856 0.53775 0.55374 0.56311 0.57445 0.59995 0.61616 0.63136 0.63980 0.66871 0.67765 0.69485 0.75078 0.75539 0.77970 0.80351 0.80801 0.82136 0.83794 0.84580 0.84933 0.88821 0.89817 0.92033 0.92696 0.93535 0.96117 0.97911 0.98050 1.00347 1.00573 1.03433 1.05871 1.07403 1.07631 1.09023 1.10415 1.10699 1.11280 1.11830 1.14969 1.15711 1.17479 1.18824 1.19959 1.20732 1.24753 1.25359 1.28125 1.28479 1.33077 1.38048 1.42674 1.49981 1.64594 1.67967 1.70359 22.29575 22.50977 22.53054 22.55373 22.58884 22.60738 22.61455 22.64061 22.64531 22.66144 22.68808 22.71954 22.73316 22.82829 41.47339 41.52048 41.54896</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="206">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="206">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</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="206">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="206">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="206">1.13251 0.85918 0.97072 0.87544 1.29081 1.06714 1.01469 0.42866 0.23933 0.37723 1.13234 0.85950 0.94459 0.90580 1.15066 0.96342 1.32792 0.42430 0.21040 0.52813 1.13237 0.85948 0.94899 0.90479 1.00316 1.15305 1.27552 0.25805 0.41111 0.48165 1.17429 0.81402 0.72344 0.59016 0.88280 0.84682 0.91069 0.03872 0.04999 0.19237 1.17422 0.81417 0.71820 0.68034 0.86027 0.89693 0.93068 0.12098 0.15938 0.24357 1.17442 0.81372 0.75897 0.42052 0.91152 0.92196 0.73986 -0.08583 -0.19005 0.18496 1.17430 0.81372 0.74601 0.49581 0.90713 0.91119 0.80858 0.00527 -0.05902 0.24330 1.17467 0.81358 0.78995 0.38231 0.91834 0.85687 0.67406 0.13562 0.08022 0.15407 1.17443 0.81374 0.75633 0.43153 0.91171 0.91115 0.73648 -0.05326 -0.07367 0.19859 1.17437 0.81383 0.74566 0.48969 0.89680 0.90237 0.78562 -0.12678 -0.12374 0.19702 1.17433 0.81396 0.74547 0.58351 0.91072 0.93600 0.78911 0.19995 0.25903 0.25123 1.17445 0.81385 0.75841 0.41287 0.90823 0.91013 0.74058 -0.05653 -0.22654 0.20182 1.17443 0.81423 0.74347 0.62281 0.86269 0.79134 0.92261 0.13273 0.10764 0.17731 1.17424 0.81411 0.71768 0.73964 0.87395 0.93477 0.87853 0.15603 0.17925 0.14441 1.17415 0.81426 0.71886 0.74326 0.96341 0.86507 0.91737 0.27549 0.15982 0.21605 1.17418 0.81427 0.72168 0.74213 0.90172 0.90965 0.92337 0.20526 0.23020 0.22859 1.17445 0.81421 0.74529 0.60418 0.74982 0.91994 0.89923 0.09664 0.22166 0.11386 0.50679 0.21481 0.51115 0.24777 0.50783 0.25427 0.51631 0.23363 0.51312 0.30123 0.51703 0.26570 0.51499 0.27005 0.51252 0.23514 0.50630 0.25463 0.50953 0.25810 0.50438 0.19359 0.50711 0.25368 0.51234 0.24566 0.50953 0.26004 0.51709 0.25274 0.51591 0.28951 0.46959 0.16105 0.49089 0.17457</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="35">-0.255718 -0.447066 -0.428180 -0.223298 -0.598736 0.349964 -0.046299 0.020322 0.192961 0.245154 -0.663304 0.362736 -0.349266 -0.612628 -0.847730 -0.851049 -0.339273 0.278390 0.241073 0.237897 0.250061 0.185654 0.217263 0.214964 0.252339 0.239070 0.232370 0.302026 0.239219 0.241996 0.230426 0.230177 0.194577 0.369363 0.334543</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.69185483e+00 2.14763491e+00 3.05514919e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.3003 5.4587 0.7765</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.9924</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-119.8901 -102.3280 -101.5674</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.1122 -5.7671 -2.2743</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.9616 5.6005 6.3611 1.1122 -5.7671 -2.2743</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-148.4633 27.0131 -7.9768 16.8458 110.8164 32.2370 10.0523 -2.4990 -0.6959 6.8649</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5922.4526 -1377.2733 -242.1191 -38.4091 -151.7508 -42.4295 -2.8224 -4.8249 4.3333 -1225.7087 -913.1350 -275.8751 -53.6230 -19.2281 1.4402</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">-768.9727624</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.853E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.286E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-8.8931512,4.1638535,4.7292976,0.8268851,-4.2876945,-1.6908707</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H18O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.6918548 2.1476349 0.3055149</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="2.31106936"
                        y3="-1.97176904"
                        z3="0.08209762">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000005850 0.000032904 -0.000016160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000028958 0.000033015 0.000040956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000016136 0.000008923 -0.000008071</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000005087 -0.000033725 -0.000045761</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000007893 0.000041262 0.000021310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000003622 -0.000002406 0.000005257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000058294 0.000052972 0.000013536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000049368 -0.000075484 -0.000004146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000029707 0.000008589 0.000006794</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000012284 0.000030248 0.000008406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000011992 -0.000008438 -0.000003631</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000001472 -0.000007507 -0.000010579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000030580 -0.000080442 -0.000030355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000001697 -0.000020493 0.000027332</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000013194 -0.000058206 -0.000061789</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000011866 0.000023872 0.000000485</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000018907 -0.000031231 0.000001103</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000014340 0.000016233 0.000003129</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000964 -0.000006172 -0.000005844</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000006592 -0.000000703 0.000000691</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000002875 0.000004724 0.000011272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000003736 0.000009724 0.000019124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000004183 -0.000000052 0.000002138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002794 0.000007510 -0.000002162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000017437 -0.000011537 -0.000025253</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000010788 0.000005590 0.000019938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000029092 0.000009179 0.000006162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000010103 0.000020691 0.000021897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000010876 -0.000005992 0.000007660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000002198 -0.000004310 0.000010271</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000004246 -0.000003447 0.000006880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000013291 0.000002223 -0.000005502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000001944 0.000003092 -0.000004480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000013965 0.000035289 -0.000022187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000017098 0.000004107 0.000011578</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.99516739"
                        y3="-1.05373549"
                        z3="-0.01190988"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.14600978"
                        y3="-1.50411466"
                        z3="-0.50772819"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.99273498"
                        y3="0.33326458"
                        z3="-0.52103789"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.23440142"
                        y3="1.67676961"
                        z3="-0.35409301"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.7841667"
                        y3="1.27358345"
                        z3="-0.12338568"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.64414439"
                        y3="-0.13235647"
                        z3="0.04019151"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.98011856"
                        y3="-0.7571237"
                        z3="-0.10906852"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.62177222"
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                        z3="0.30266115"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.76274196"
                        y3="0.1198669"
                        z3="0.37799677"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.34315436"
                        y3="2.10394649"
                        z3="-0.03701924"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.62026173"
                        y3="1.5383221"
                        z3="0.21020568"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.31075999"
                        y3="0.19983975"
                        z3="0.28600266"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.14327826"
                        y3="-0.4833752"
                        z3="0.6046067"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.74073543"
                        y3="-2.23536908"
                        z3="0.50128739"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.82077744"
                        y3="2.46476698"
                        z3="0.3147801"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.85648677"
                        y3="-0.83684844"
                        z3="-0.72838217"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.24891592"
                        y3="0.15774852"
                        z3="-1.58551596"/>
                  <atom elementType="H"
                        id="a19"
                        x3="2.34876247"
                        y3="2.33787719"
                        z3="-1.23144325"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.62001542"
                        y3="2.23887792"
                        z3="0.52054964"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.24694611"
                        y3="3.18941726"
                        z3="-0.15614173"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.08939941"
                        y3="0.29399509"
                        z3="1.37343456"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.01291401"
                        y3="1.0032879"
                        z3="0.00319456"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.7851571"
                        y3="0.21690927"
                        z3="1.17325999"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.0776834"
                        y3="-1.40897117"
                        z3="1.20206099"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.02705455"
                        y3="-2.47116674"
                        z3="1.54503187"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.51853178"
                        y3="-2.67506291"
                        z3="-0.14886685"/>
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                        id="a28"
                        x3="0.21758436"
                        y3="-2.73544007"
                        z3="0.29919799"/>
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                        id="a29"
                        x3="-3.24863314"
                        y3="2.45854862"
                        z3="1.33588913"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.5377755"
                        y3="3.50426309"
                        z3="0.07980833"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-3.6324239"
                        y3="2.17324652"
                        z3="-0.37691038"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.26427915"
                        y3="-1.56885435"
                        z3="-1.30114563"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.97868076"
                        y3="0.07136186"
                        z3="-1.3562632"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.31719173"
                        y3="-1.78276347"
                        z3="0.07962015"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.75316274"
                        y3="-0.88804086"
                        z3="-0.02496521"/>
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               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1479999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H18O3/c1-8-5-10-6-11(7-16)14(17)13(10)9(2)12(8)3-4-15/h5,11,15-16H,3-4,6-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,17,11,5,13,12,9,6,4,10,7,8,3,2,1/CRV:5.3,8.3,9.3,10.3,12.3,13.3,14.3,17.1/rA:35O1OOCCC3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s7;s9;s6;s10s11;s2s4;s10;s9;s12;s3s14;s4;s5;s5;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s2;s3;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000169739</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">99</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H18O3)]</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>
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                        id="a1"
                        x3="2.31107"
                        y3="-1.97177"
                        z3="0.0821"/>
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                        id="a2"
                        x3="4.99517"
                        y3="-1.05374"
                        z3="-0.01191"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-5.14601"
                        y3="-1.50412"
                        z3="-0.50773"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.99274"
                        y3="0.33327"
                        z3="-0.52104"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.2344"
                        y3="1.67677"
                        z3="-0.35409"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.78417"
                        y3="1.27358"
                        z3="-0.12339"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.64414"
                        y3="-0.13236"
                        z3="0.04019"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.98012"
                        y3="-0.75712"
                        z3="-0.10907"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.62177"
                        y3="-0.7338"
                        z3="0.30266"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.76274"
                        y3="0.11987"
                        z3="0.3780"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.34315"
                        y3="2.10395"
                        z3="-0.03702"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.62026"
                        y3="1.53832"
                        z3="0.21021"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.31076"
                        y3="0.19984"
                        z3="0.2860"/>
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                        id="a14"
                        x3="-3.14328"
                        y3="-0.48338"
                        z3="0.60461"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.74074"
                        y3="-2.23537"
                        z3="0.50129"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.82078"
                        y3="2.46477"
                        z3="0.31478"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.85649"
                        y3="-0.83685"
                        z3="-0.72838"/>
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                        id="a18"
                        x3="3.24892"
                        y3="0.15775"
                        z3="-1.58552"/>
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                        id="a19"
                        x3="2.34876"
                        y3="2.33788"
                        z3="-1.23144"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.62002"
                        y3="2.23888"
                        z3="0.52055"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.24695"
                        y3="3.18942"
                        z3="-0.15614"/>
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                        id="a22"
                        x3="4.0894"
                        y3="0.2940"
                        z3="1.37344"/>
                  <atom elementType="H"
                        id="a23"
                        x3="5.01291"
                        y3="1.00329"
                        z3="0.0032"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.78516"
                        y3="0.21691"
                        z3="1.17326"/>
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                        id="a25"
                        x3="-3.07768"
                        y3="-1.40897"
                        z3="1.20206"/>
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                        id="a26"
                        x3="-1.02706"
                        y3="-2.47117"
                        z3="1.54503"/>
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                        id="a27"
                        x3="-1.51853"
                        y3="-2.67506"
                        z3="-0.14887"/>
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                        id="a28"
                        x3="0.21758"
                        y3="-2.73544"
                        z3="0.2992"/>
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                        id="a29"
                        x3="-3.24863"
                        y3="2.45855"
                        z3="1.33589"/>
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                        id="a30"
                        x3="-2.53778"
                        y3="3.50426"
                        z3="0.07981"/>
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                        id="a31"
                        x3="-3.63242"
                        y3="2.17325"
                        z3="-0.37691"/>
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                        id="a32"
                        x3="-3.26428"
                        y3="-1.56885"
                        z3="-1.30115"/>
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                        id="a33"
                        x3="-3.97868"
                        y3="0.07136"
                        z3="-1.35626"/>
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                        id="a34"
                        x3="4.31719"
                        y3="-1.78276"
                        z3="0.07962"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.75316"
                        y3="-0.88804"
                        z3="-0.02497"/>
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               <bondArray>
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                  <bond atomRefs2="a2 a34" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a35" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a15 a28" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a16 a31" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
               </bondArray>
               <formula concise="C 14 H 18 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">216.1479999999999</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/C14H18O3/c1-8-5-10-6-11(7-16)14(17)13(10)9(2)12(8)3-4-15/h5,11,15-16H,3-4,6-7H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,17,11,5,13,12,9,6,4,10,7,8,3,2,1/CRV:5.3,8.3,9.3,10.3,12.3,13.3,14.3,17.1/rA:35O1OOCCC3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s7;s9;s6;s10s11;s2s4;s10;s9;s12;s3s14;s4;s5;s5;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s2;s3;/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-609.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=000169739-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">000169739</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">16 16 16 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="35">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="35">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000074 0.000023 0.006255 0.001845</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">-3.106500e-07</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">1195.1209160197</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">206</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">480</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">206</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">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">35</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="2.311069"
                                 y3="-1.971769"
                                 z3="0.082098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.995167"
                                 y3="-1.053735"
                                 z3="-0.01191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.14601"
                                 y3="-1.504115"
                                 z3="-0.507728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.992735"
                                 y3="0.333265"
                                 z3="-0.521038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.234401"
                                 y3="1.67677"
                                 z3="-0.354093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.784167"
                                 y3="1.273583"
                                 z3="-0.123386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.644144"
                                 y3="-0.132356"
                                 z3="0.040192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.980119"
                                 y3="-0.757124"
                                 z3="-0.109069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.621772"
                                 y3="-0.733801"
                                 z3="0.302661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.762742"
                                 y3="0.119867"
                                 z3="0.377997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.343154"
                                 y3="2.103946"
                                 z3="-0.037019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.620262"
                                 y3="1.538322"
                                 z3="0.210206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.31076"
                                 y3="0.19984"
                                 z3="0.286003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.143278"
                                 y3="-0.483375"
                                 z3="0.604607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.740735"
                                 y3="-2.235369"
                                 z3="0.501287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.820777"
                                 y3="2.464767"
                                 z3="0.31478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.856487"
                                 y3="-0.836848"
                                 z3="-0.728382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.248916"
                                 y3="0.157749"
                                 z3="-1.585516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.348762"
                                 y3="2.337877"
                                 z3="-1.231443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.620015"
                                 y3="2.238878"
                                 z3="0.52055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.246946"
                                 y3="3.189417"
                                 z3="-0.156142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.089399"
                                 y3="0.293995"
                                 z3="1.373435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="5.012914"
                                 y3="1.003288"
                                 z3="0.003195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.785157"
                                 y3="0.216909"
                                 z3="1.17326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.077683"
                                 y3="-1.408971"
                                 z3="1.202061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.027055"
                                 y3="-2.471167"
                                 z3="1.545032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.518532"
                                 y3="-2.675063"
                                 z3="-0.148867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.217584"
                                 y3="-2.73544"
                                 z3="0.299198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.248633"
                                 y3="2.458549"
                                 z3="1.335889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.537776"
                                 y3="3.504263"
                                 z3="0.079808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-3.632424"
                                 y3="2.173247"
                                 z3="-0.37691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.264279"
                                 y3="-1.568854"
                                 z3="-1.301146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.978681"
                                 y3="0.071362"
                                 z3="-1.356263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.317192"
                                 y3="-1.782763"
                                 z3="0.07962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.753163"
                                 y3="-0.888041"
                                 z3="-0.024965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1479999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18O3/c1-8-5-10-6-11(7-16)14(17)13(10)9(2)12(8)3-4-15/h5,11,15-16H,3-4,6-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,17,11,5,13,12,9,6,4,10,7,8,3,2,1/CRV:5.3,8.3,9.3,10.3,12.3,13.3,14.3,17.1/rA:35O1OOCCC3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s7;s9;s6;s10s11;s2s4;s10;s9;s12;s3s14;s4;s5;s5;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="630">0.000000 2.838310 0.000000 7.494973 10.163275 0.000000 2.478230 2.488516 8.343579 0.000000 3.675320 3.898022 8.038165 1.551756 0.000000 3.592487 4.812625 6.559750 2.433125 1.522815 0.000000 2.482707 4.447815 5.975602 2.459199 2.440761 1.422332 0.000000 1.273356 3.031160 7.176255 1.544039 2.459377 2.356751 1.482378 0.000000 3.191045 5.634831 4.660348 3.857690 3.794720 2.487523 1.425892 2.634369 0.000000 4.588947 6.870131 3.855947 4.844416 4.351673 2.840632 2.443528 3.874965 1.426968 0.000000 4.865238 6.202358 6.025537 3.807590 2.631882 1.402788 2.445765 3.686260 2.871553 2.474679 0.000000 5.271861 7.108586 4.711980 4.823549 3.898208 2.441854 2.819150 4.281793 2.483561 1.435433 1.418469 0.000000 2.959092 1.458978 9.641783 1.551228 2.627225 3.709094 3.689831 2.550245 5.020143 6.074725 5.038738 6.080650 0.000000 5.677872 8.181668 2.508014 6.291632 5.874076 4.363680 3.845302 5.180103 2.551838 1.523526 3.866084 2.561716 7.492061 0.000000 3.091717 5.878793 4.578132 4.645625 4.988781 3.876633 2.559914 3.156072 1.519313 2.570376 4.390615 3.885748 5.611969 2.975293 0.000000 6.787697 8.577620 4.672821 6.248105 5.159763 3.821849 4.338908 5.797312 3.881573 2.573323 2.528353 1.520024 7.482616 2.979857 5.143213 0.000000 6.323264 8.883251 1.468606 6.951546 6.599794 5.133771 4.619815 5.869913 3.396623 2.554045 4.633547 3.394567 8.295036 1.552569 3.629856 3.614076 0.000000 2.862750 2.644489 8.625439 1.108850 2.202968 3.075369 3.084141 2.150984 4.397988 5.382707 4.369038 5.370241 2.152177 6.787328 5.098929 6.765695 7.225694 0.000000 4.505537 4.471437 8.453181 2.222126 1.104484 2.192822 3.259575 3.312801 4.540127 4.941086 2.954282 4.297766 3.274642 6.441510 5.784628 5.397318 6.988352 2.385079 0.000000 4.244671 4.094650 8.682079 2.203449 1.108902 2.171816 3.123709 3.127605 4.403803 4.870225 3.018188 4.308949 2.659193 6.374423 5.595882 5.449366 7.277706 3.026901 1.775629 0.000000 5.765244 6.745731 6.793650 4.334315 2.912794 2.175934 3.444817 4.531801 3.967699 3.464835 1.096218 2.178606 5.468615 4.738869 5.486743 2.715049 5.437560 4.843054 2.935829 3.095303 0.000000 3.156532 2.134472 9.595038 2.189347 2.887462 3.758274 3.718749 2.784193 4.939439 5.938752 4.991275 5.958329 1.113721 7.314849 5.521641 7.320077 8.296598 3.079020 3.740676 2.582455 5.433872 0.000000 4.019597 2.057155 10.476252 2.192002 2.881209 4.239267 4.514112 3.508490 5.903969 6.843276 5.468138 6.657938 1.103870 8.312360 6.621289 7.974943 9.087771 2.520045 3.225394 2.742317 5.698305 1.798203 0.000000 6.568479 8.950601 2.763976 6.987418 6.379583 4.865858 4.585252 5.985943 3.415962 2.175321 4.107684 2.713001 8.144408 1.107146 3.966575 2.592274 2.175255 7.555960 6.921421 6.748379 4.808539 7.877477 8.910303 0.000000 5.532604 8.171342 2.685220 6.546330 6.337322 4.885365 4.102643 5.265485 2.701162 2.178416 4.620991 3.434296 7.616858 1.103622 2.575916 3.982350 2.158812 7.088798 7.029020 6.799634 5.568030 7.368618 8.527252 1.773368 0.000000 3.678675 6.379682 4.702638 5.319041 5.607954 4.481885 3.244609 3.836286 2.173978 2.935415 4.888994 4.267277 6.100139 3.051904 1.107693 5.393923 3.980590 5.915696 6.498604 6.044436 5.961944 5.818390 7.136548 3.869250 2.334730 0.000000 3.900489 6.713847 3.828642 5.435079 5.750224 4.571091 3.343392 3.990067 2.185533 2.854620 4.922697 4.229881 6.514202 2.830374 1.104988 5.322468 3.030001 5.728642 6.423200 6.459296 6.000759 6.525458 7.497545 3.905011 2.420526 1.775505 0.000000 2.238974 5.074467 5.561963 4.217962 4.895093 4.070855 2.650487 2.680848 2.170504 3.475727 4.883352 4.653025 5.036877 4.057150 1.099676 6.022793 4.610708 4.594743 5.711683 5.528518 5.960457 5.032138 6.087766 5.049979 3.665169 1.780750 1.794020 0.000000 7.218725 9.061619 4.764627 6.849794 5.790585 4.449394 4.852353 6.306212 4.261345 2.931700 3.233021 2.183019 7.959174 3.033280 5.386927 1.107142 3.935777 7.486416 6.159268 5.929086 3.430809 7.650714 8.493940 2.310683 3.873609 5.411215 5.617092 6.329843 0.000000 7.314248 8.805055 5.677317 6.403343 5.128516 4.006560 4.832306 6.213410 4.656385 3.484786 2.605936 2.173421 7.606850 4.067346 6.029127 1.102657 4.608407 6.888996 5.192118 5.329002 2.324371 7.476546 7.954475 3.682159 5.068611 6.335213 6.266995 6.824517 1.782295 0.000000 7.260644 9.218566 3.978825 6.877430 5.887839 4.514415 4.876352 6.337149 4.239902 2.877840 3.307510 2.190121 8.211453 2.874070 5.344997 1.105527 3.038817 7.271575 6.044164 6.316861 3.541582 8.137681 8.732420 2.500722 3.953881 5.661483 5.294020 6.274942 1.778306 1.782821 0.000000 5.758490 8.375316 2.043187 6.586110 6.454957 5.084927 4.374755 5.439087 3.201930 2.815300 4.860087 3.826424 7.939051 2.196543 3.171952 4.367838 1.102090 6.744163 6.839125 7.241707 5.749476 8.043642 8.765224 3.095634 2.515239 3.730961 2.366237 4.005670 4.813956 5.307670 3.872088 0.000000 6.767882 9.143472 2.136538 7.026154 6.494926 5.064587 4.833435 6.144036 3.830033 2.814320 4.369080 3.188720 8.451531 2.202417 4.388142 3.140305 1.110861 7.231748 6.722292 7.194675 5.008833 8.520254 9.141411 2.541087 3.090017 4.857372 3.879818 5.312940 3.671419 3.990403 2.344557 1.789893 0.000000 2.015008 0.999755 9.485505 2.567596 4.061341 4.675973 4.026994 2.559189 5.054051 6.377666 6.069509 6.804412 1.993326 7.590957 5.095614 8.309477 8.267808 2.771187 4.751134 4.387303 6.753482 2.457391 2.872621 8.416816 7.488910 5.584112 5.907968 4.214569 8.764054 8.656976 8.891278 7.709149 8.620966 0.000000 8.137430 10.749615 0.990577 8.844683 8.395699 6.886145 6.442115 7.734847 5.144152 4.135422 6.182259 4.798272 10.127326 2.715072 5.216960 4.467173 2.023560 9.196000 8.803597 8.954626 6.852831 10.011431 10.930980 2.555329 2.989173 5.225636 4.597923 6.258417 4.395937 5.444449 3.740706 2.878661 2.416939 10.110565 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H18O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-2.356612"
                                 y3="-1.923263"
                                 z3="-0.039602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.036746"
                                 y3="-0.992985"
                                 z3="0.046823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.102873"
                                 y3="-1.480768"
                                 z3="0.539106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-3.028064"
                                 y3="0.39091"
                                 z3="0.539514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-2.264235"
                                 y3="1.729356"
                                 z3="0.357653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.815908"
                                 y3="1.317632"
                                 z3="0.130065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.681936"
                                 y3="-0.090545"
                                 z3="-0.018649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.020395"
                                 y3="-0.708057"
                                 z3="0.13835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.581214"
                                 y3="-0.700076"
                                 z3="-0.275735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.725696"
                                 y3="0.147929"
                                 z3="-0.36109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.314818"
                                 y3="2.142274"
                                 z3="0.033938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.589324"
                                 y3="1.568677"
                                 z3="-0.208296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.347334"
                                 y3="0.254455"
                                 z3="-0.264981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.103489"
                                 y3="-0.4635"
                                 z3="-0.582395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.693694"
                                 y3="-2.204161"
                                 z3="-0.458459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.793631"
                                 y3="2.488892"
                                 z3="-0.323711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.816356"
                                 y3="-0.805765"
                                 z3="0.753698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.284061"
                                 y3="0.227815"
                                 z3="1.60601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.375059"
                                 y3="2.40024"
                                 z3="1.228007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.648238"
                                 y3="2.283742"
                                 z3="-0.52261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.223276"
                                 y3="3.229347"
                                 z3="0.141575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.126519"
                                 y3="0.336097"
                                 z3="-1.353535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-5.045861"
                                 y3="1.063818"
                                 z3="0.00983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.747814"
                                 y3="0.227982"
                                 z3="-1.158997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.033488"
                                 y3="-1.395119"
                                 z3="-1.169905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.978119"
                                 y3="-2.452259"
                                 z3="-1.499868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.470197"
                                 y3="-2.640182"
                                 z3="0.195703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.266543"
                                 y3="-2.698012"
                                 z3="-0.250272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.220575"
                                 y3="2.470003"
                                 z3="-1.345046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.515204"
                                 y3="3.532013"
                                 z3="-0.099589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.604642"
                                 y3="2.201335"
                                 z3="0.370379">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.221572"
                                 y3="-1.529133"
                                 z3="1.334709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.942908"
                                 y3="0.108554"
                                 z3="1.371773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.36192"
                                 y3="-1.725794"
                                 z3="-0.037495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="5.712193"
                                 y3="-0.87243"
                                 z3="0.049314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a34" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a35" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a15 a28" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a16 a31" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 18 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">216.1479999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H18O3/c1-8-5-10-6-11(7-16)14(17)13(10)9(2)12(8)3-4-15/h5,11,15-16H,3-4,6-7H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,14,17,11,5,13,12,9,6,4,10,7,8,3,2,1/CRV:5.3,8.3,9.3,10.3,12.3,13.3,14.3,17.1/rA:35O1OOCCC3C3C3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s6;s1s4s7;s7;s9;s6;s10s11;s2s4;s10;s9;s12;s3s14;s4;s5;s5;s11;s13;s13;s14;s14;s15;s15;s15;s16;s16;s16;s17;s17;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9537834 0.2430115 0.2006969</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= 9591 NPrTT= 48616 LenC2= 8646 LenP2D= 28386.</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= 206 RedAO= T EigKep= 2.82D-04 NBF= 206</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 199 199 199 199 199 MxSgAt= 35 MxSgA2= 35.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-768.643275871579</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.757156861105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113880989526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.864843382847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.107686521741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-767.842187452102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.022655930745</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.854834388102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.012646936000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.970891404597</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.116057016495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.971964196491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001072791894</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.972620982522</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000656786031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.972685785449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000064802926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.972687260211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001474763</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.972765133966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077873754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.972765447352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000313386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.972765291262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000156090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.972765518546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000227284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.972765526521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.972765526825</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.972765526878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-768.972765526878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-768.972765527</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">7.651788005860e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.183289433506e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.454016951373e+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=231886693.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      148744 IEndB=      148744 NGot=   939524096 MDV=   712072172</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   712072172 LenY=   712029295</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=  21321 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    35.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     36 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 939523536 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=231748226.</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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 0 Test12= 9.01D-15 1.00D-09 XBig12= 4.00D+02 1.08D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 105 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 1 Test12= 9.01D-15 1.00D-09 XBig12= 1.16D+02 1.82D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 2 Test12= 9.01D-15 1.00D-09 XBig12= 3.36D-01 4.54D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">105 vectors produced by pass 3 Test12= 9.01D-15 1.00D-09 XBig12= 9.31D-05 6.19D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">62 vectors produced by pass 4 Test12= 9.01D-15 1.00D-09 XBig12= 1.17D-08 1.10D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 9.01D-15 1.00D-09 XBig12= 1.22D-12 1.30D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.01D-15 1.00D-09 XBig12= 1.19D-15 2.53D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 487 with 108 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 166.15 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">228.872 7.442 172.137 -9.389 3.467 97.442</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">372.353 34.162 358.477 -24.306 11.328 164.669</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">PT2426.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Sep  7 13:21:29 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="63">-18.76703 -18.76405 -18.73644 -9.99367 -9.95476 -9.94312 -9.93875 -9.93643 -9.93272 -9.92795 -9.92121 -9.91966 -9.91840 -9.91692 -9.91196 -9.91149 -9.89039 -0.95572 -0.93333 -0.90712 -0.81366 -0.76943 -0.72752 -0.71180 -0.67613 -0.64990 -0.63805 -0.61901 -0.58299 -0.57390 -0.53653 -0.52256 -0.49352 -0.46693 -0.45766 -0.45002 -0.42500 -0.41826 -0.40768 -0.40099 -0.39044 -0.38507 -0.38374 -0.37620 -0.37204 -0.36829 -0.36224 -0.35622 -0.35217 -0.34149 -0.33738 -0.32971 -0.32588 -0.31639 -0.30767 -0.29690 -0.28150 -0.26613 -0.23605 -0.23343 -0.21896 -0.20669 -0.20249</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.09933 -0.05311 -0.01172 0.02759 0.06176 0.06933 0.07390 0.08104 0.08754 0.09525 0.10341 0.11324 0.11460 0.11827 0.13108 0.13604 0.13783 0.14139 0.14798 0.15172 0.15344 0.15541 0.16161 0.17044 0.17079 0.17805 0.18603 0.19409 0.20223 0.20751 0.22030 0.22717 0.23496 0.24055 0.24689 0.25400 0.26263 0.27105 0.28101 0.28712 0.29142 0.30110 0.30295 0.30867 0.32153 0.32622 0.33876 0.34507 0.35071 0.36152 0.36229 0.36843 0.38045 0.38644 0.38769 0.39464 0.39941 0.41091 0.41654 0.42646 0.43009 0.44087 0.45301 0.47206 0.47825 0.48212 0.50050 0.50825 0.51593 0.52856 0.53775 0.55374 0.56311 0.57445 0.59995 0.61616 0.63136 0.63980 0.66871 0.67765 0.69485 0.75079 0.75539 0.77970 0.80351 0.80802 0.82136 0.83794 0.84580 0.84933 0.88821 0.89817 0.92033 0.92696 0.93535 0.96117 0.97910 0.98050 1.00347 1.00573 1.03433 1.05870 1.07403 1.07630 1.09023 1.10415 1.10699 1.11280 1.11830 1.14968 1.15710 1.17479 1.18824 1.19959 1.20732 1.24753 1.25359 1.28125 1.28479 1.33077 1.38048 1.42674 1.49980 1.64594 1.67967 1.70359 22.29575 22.50977 22.53054 22.55373 22.58883 22.60738 22.61455 22.64061 22.64531 22.66144 22.68808 22.71954 22.73316 22.82830 41.47339 41.52048 41.54896</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="35">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="35">O O O 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="35">-0.255717 -0.447067 -0.428179 -0.223300 -0.598744 0.349945 -0.046289 0.020326 0.192967 0.245151 -0.663305 0.362722 -0.349265 -0.612640 -0.847723 -0.851046 -0.339268 0.278392 0.241076 0.237898 0.250065 0.185655 0.217262 0.214967 0.252348 0.239069 0.232372 0.302023 0.239221 0.241996 0.230426 0.230178 0.194579 0.369363 0.334543</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">O O O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.255717 -0.077703 -0.093636 0.055092 -0.119771 0.349945 -0.046289 0.020326 0.192967 0.245151 -0.413241 0.362722 0.053653 -0.145326 -0.074260 -0.139403 0.085489</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.70059873e+00 2.13711977e+00 -3.29755508e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.28871537e+02 7.44163159e+00 1.72137217e+02 -9.38879975e+00 3.46652487e+00 9.74422915e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">0.0005 0.0006 0.0007 6.1457 9.3534 14.6426 35.5232 58.3098 63.0429</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="99">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="99">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="99">35.5142 58.2748 63.0237 83.7818 130.7994 135.9883 146.6845 152.3262 167.1969 171.2471 200.5081 252.3857 264.6884 276.2988 303.1351 313.9455 328.0702 360.2600 370.4513 380.6724 407.3292 502.8069 514.4200 540.0813 558.6457 563.1611 594.8929 616.1918 655.9847 679.9717 717.6223 784.3236 794.5871 807.6593 863.6664 894.7378 922.7837 957.0098 964.6240 993.2631 1007.7817 1014.9236 1018.8310 1025.8770 1040.0083 1043.2405 1049.7985 1067.7045 1089.9247 1130.5902 1146.0082 1160.8496 1170.1754 1205.4134 1230.2860 1244.6675 1253.4858 1266.0695 1289.1750 1293.8439 1312.9617 1329.1229 1337.7233 1378.4139 1383.6498 1399.4469 1401.8010 1403.8187 1423.8656 1426.8936 1453.7455 1469.0030 1472.2213 1477.0680 1480.4868 1482.5375 1492.9913 1500.1340 1582.1225 1584.4677 1612.6616 2932.2679 2962.8313 2975.5228 2977.6841 2978.9004 2993.2801 2998.8012 3047.2262 3051.8631 3052.7698 3057.6095 3062.4329 3087.3138 3089.5939 3114.0351 3125.9110 3409.1591 3560.2245</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="99">5.9644 6.0795 4.0387 4.1710 1.8594 1.3473 2.3798 1.3120 2.3118 2.7944 2.4538 3.9342 3.6303 3.0099 2.7799 1.6398 3.3718 3.3406 2.4360 4.5873 4.5305 4.8500 4.2632 3.2393 2.9195 3.6278 1.7218 1.9224 4.5926 5.1614 3.9321 3.1742 2.5525 1.4467 1.5220 1.9410 1.9379 3.3033 2.4411 5.3034 1.5356 3.7515 1.9845 2.5933 1.7044 1.7352 2.4974 1.7946 2.4281 2.2271 1.5519 1.2351 1.2115 1.4786 2.7633 1.3358 1.4857 1.4118 1.1979 1.9618 4.6361 1.2865 1.3150 1.2243 3.3923 1.2766 1.2763 1.2661 2.3930 2.8107 1.1191 1.1473 1.2132 1.0941 1.2258 1.1037 1.0584 1.1001 8.7920 6.9016 7.5096 1.0693 1.0694 1.0386 1.0416 1.0649 1.0817 1.0634 1.0967 1.0960 1.0939 1.0947 1.0939 1.0980 1.0978 1.0981 1.0919 1.0659 1.0663</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="99">0.0044 0.0122 0.0095 0.0172 0.0187 0.0147 0.0302 0.0179 0.0381 0.0483 0.0581 0.1477 0.1499 0.1354 0.1505 0.0952 0.2138 0.2554 0.1970 0.3917 0.4429 0.7224 0.6647 0.5567 0.5368 0.6779 0.3590 0.4300 1.1644 1.4060 1.1931 1.1505 0.9495 0.5560 0.6689 0.9155 0.9723 1.7825 1.3383 3.0827 0.9189 2.2768 1.2137 1.6080 1.0861 1.1127 1.6216 1.2054 1.6995 1.6773 1.2009 0.9806 0.9774 1.2658 2.4643 1.2193 1.3754 1.3333 1.1730 1.9349 4.7088 1.3390 1.3864 1.3706 3.8264 1.4731 1.4777 1.4700 2.8584 3.3717 1.3934 1.4588 1.5492 1.4064 1.5829 1.4293 1.3900 1.4586 12.9664 10.2086 11.5067 5.4170 5.5311 5.4180 5.4412 5.5679 5.7103 5.6344 6.0000 6.0142 6.0063 6.0301 6.0446 6.1664 6.1744 6.2739 6.2859 7.2993 7.9628</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="99">0.3768 2.0142 0.4745 0.8433 2.3916 6.2710 3.4479 2.7169 2.6831 1.0500 2.0444 1.0225 27.0224 8.0294 20.6915 103.4233 9.7098 1.9267 23.1741 2.7962 1.9753 12.9767 10.7244 2.7790 5.7698 6.4967 66.7910 123.8581 6.3522 0.8538 4.8015 3.0240 1.9519 5.7496 6.9499 40.7512 38.2244 69.2667 56.9578 71.4091 11.1225 82.7786 3.3181 9.8187 1.0188 5.7381 6.3267 19.3348 17.1384 4.5488 30.8578 13.4549 18.0914 21.2778 41.7702 11.7274 0.9716 21.2656 1.0127 30.1549 45.9349 45.2462 8.8062 31.1919 25.9981 34.2806 29.0276 127.9157 5.2494 18.4310 29.9707 13.5495 17.4865 2.4786 28.7047 11.2873 20.3622 8.0747 149.6670 155.2909 40.1470 64.0001 50.4484 24.5668 26.2850 16.9233 12.0646 38.5018 13.3106 12.1473 23.6400 42.5544 8.2313 31.8472 14.5226 0.8326 16.8017 76.8883 10.0587</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="35">8 8 8 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 1 1</array>
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