<?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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000189522</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.45287"
                        y3="-1.68536"
                        z3="-0.09116"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.36666"
                        y3="0.40981"
                        z3="-0.73041"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.92036"
                        y3="0.00175"
                        z3="0.03417"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.94375"
                        y3="0.30954"
                        z3="1.18062"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.36567"
                        y3="-0.0840"
                        z3="0.53896"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.46913"
                        y3="0.38786"
                        z3="0.6693"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.33979"
                        y3="-0.38967"
                        z3="-0.60829"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.22722"
                        y3="-0.81125"
                        z3="0.57551"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.50964"
                        y3="-0.68321"
                        z3="0.09694"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.0105"
                        y3="1.61755"
                        z3="0.28873"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.05757"
                        y3="0.57669"
                        z3="-0.28754"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.33114"
                        y3="1.74177"
                        z3="-0.20253"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.65001"
                        y3="-1.02195"
                        z3="-0.61756"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.75728"
                        y3="-0.46913"
                        z3="-0.12227"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.78804"
                        y3="0.08438"
                        z3="-0.75805"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.63062"
                        y3="-0.94759"
                        z3="-0.45786"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.83444"
                        y3="0.78228"
                        z3="-0.74732"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.23155"
                        y3="1.25801"
                        z3="1.6785"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.02651"
                        y3="-0.46664"
                        z3="1.96894"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.6553"
                        y3="0.86749"
                        z3="1.02678"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.44772"
                        y3="-0.86245"
                        z3="1.32207"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.23387"
                        y3="0.37475"
                        z3="-1.4049"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.0717"
                        y3="-1.35449"
                        z3="-1.08977"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.81117"
                        y3="-1.77096"
                        z3="0.86514"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.40567"
                        y3="2.52036"
                        z3="0.36609"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.74104"
                        y3="2.70406"
                        z3="-0.49383"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.45542"
                        y3="-1.15048"
                        z3="0.11718"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.83265"
                        y3="-1.41126"
                        z3="-1.62755"/>
                  <atom elementType="H"
                        id="a29"
                        x3="5.89469"
                        y3="-1.03508"
                        z3="0.80133"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.80741"
                        y3="0.00872"
                        z3="-0.40968"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.6984"
                        y3="0.65379"
                        z3="-1.67105"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
               </bondArray>
               <formula concise="C 13 H 16 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.13789999999995</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/C13H16O2/c1-2-3-4-5-6-11-7-8-12-13(9-11)15-10-14-12/h2,7-9H,1,3-6,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,7,5,3,4,10,12,8,13,6,11,9,2,1/CRV:1.3,2.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:31OOCCCC3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s8;s6;s2s9;s10s11;s1s2;s7;s14;s3;s3;s4;s4;s5;s5;s7;s7;s8;s10;s12;s13;s13;s14;s15;s15;/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-4857.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=000189522.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000189522</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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 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="31">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 12 13 13 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">9 13 11 13 4 5 16 17 6 18 19 7 20 21 8 10 14 22 23 9 24 11 12 25 12 26 27 28 15 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.389 1.4664 1.392 1.4639 1.5372 1.5333 1.1078 1.1079 1.5046 1.1092 1.1094 1.5358 1.1078 1.1072 1.4217 1.3964 1.5006 1.1091 1.1111 1.3748 1.0854 1.4267 1.4145 1.0894 1.3756 1.0858 1.0977 1.0977 1.3316 1.0919 1.0799 1.0797</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">9 11 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 7 7 20 4 4 8 5 5 5 14 14 22 6 6 9 1 1 8 6 6 12 2 2 9 10 10 11 1 1 1 2 2 27 7 7 15 14 14 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">13 13 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 10 10 14 22 23 22 23 23 9 24 24 8 11 11 12 25 25 9 12 12 11 26 26 2 27 28 27 28 28 15 29 29 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">106.0559 105.9474 111.3787 109.6743 109.619 110.1709 110.1653 105.6741 110.7059 109.9469 110.0286 110.59 110.3622 105.067 111.29 110.0831 109.999 109.5161 109.9632 105.845 118.6347 120.1658 121.198 111.5771 109.8034 110.0899 111.0592 108.8015 105.3187 116.2191 121.5852 122.1957 127.8347 109.8677 122.2976 122.2718 119.6799 118.0483 109.941 128.1564 121.9026 116.1106 121.5662 122.3232 108.188 107.8026 107.7978 107.9461 107.9477 116.8865 123.681 114.8524 121.4615 123.1992 123.9653 112.8356</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="77">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="77">13 13 9 9 9 13 13 11 11 11 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 18 18 19 19 3 3 3 20 20 20 21 21 21 4 4 10 10 4 4 8 8 5 5 22 22 23 23 6 6 24 24 1 1 8 8 6 6 25 25 2 2 9 9 7 7 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="77">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="77">9 9 13 13 13 11 11 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 14 14 14 14 14 14 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="77">8 11 2 27 28 9 12 1 27 28 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 10 8 10 8 10 14 22 23 14 22 23 14 22 23 9 24 9 24 12 25 12 25 15 29 15 29 15 29 1 11 1 11 2 12 2 12 11 26 11 26 10 26 10 26 30 31 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="77">179.9373 -0.0566 0.0497 -116.4466 116.5453 -0.0107 179.9821 -0.0239 116.3794 -116.4224 -179.9002 57.611 -57.6434 -57.6765 179.8347 64.5803 57.9212 -64.5677 -179.822 -179.9228 -58.3066 57.9526 58.1406 179.7568 -63.984 -58.0603 63.5559 179.8152 86.5956 -92.9554 -151.2912 29.1578 -35.4661 144.9829 179.7527 56.1726 -59.3385 57.807 -65.773 178.7158 -58.1021 178.3179 62.8067 -179.7318 0.1622 -0.1857 179.7083 179.7555 -0.1471 0.2162 -179.6863 -136.4676 44.3425 -13.6018 167.2083 101.875 -77.3149 -179.9389 0.0542 0.1678 -179.8391 0.0437 -179.9496 -179.9505 0.0562 -0.099 179.9073 179.805 -0.1886 179.9732 -0.0333 -0.0348 179.9588 -178.9718 1.0341 0.1664 -179.8277</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="77">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">175</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 7503 NPrTT= 38038 LenC2= 6480 LenP2D= 21403.</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= 182 RedAO= T EigKep= 5.46D-04 NBF= 182</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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 7 out of a maximum of 175</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="87">0.00164 0.00276 0.00296 0.00325 0.00697 0.00988 0.01473 0.01682 0.01806 0.01947 0.02020 0.02027 0.02041 0.02130 0.02196 0.02244 0.02973 0.03025 0.03458 0.03481 0.04068 0.04076 0.04779 0.04816 0.05424 0.05548 0.07317 0.08316 0.08335 0.09306 0.09381 0.10212 0.11585 0.11840 0.12159 0.12214 0.12778 0.12858 0.13694 0.16000 0.16000 0.16002 0.16011 0.16223 0.21569 0.21910 0.21972 0.22030 0.22422 0.22687 0.23532 0.23816 0.24656 0.25003 0.26534 0.28739 0.28942 0.30072 0.32083 0.32190 0.32514 0.32671 0.32692 0.32725 0.32830 0.32836 0.32881 0.32964 0.33876 0.33936 0.34067 0.34719 0.34889 0.35323 0.35431 0.35659 0.36082 0.36562 0.39156 0.39924 0.40669 0.44585 0.44845 0.46993 0.48438 0.50359 0.59778</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.10246911D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00252964 0.00000305 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000199 0.00000030 0.00000030</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="165">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="165">2.68239 2.81165 2.68386 2.81070 2.93772 2.91830 2.09568 2.09486 2.87710 2.09288 2.09440 2.93422 2.09486 2.09781 2.69880 2.68086 2.86155 2.09276 2.09978 2.63711 2.06769 2.66462 2.68864 2.07113 2.63818 2.06533 2.08647 2.08591 2.56447 2.08317 2.07111 2.07379 1.84277 1.84087 1.96822 1.90419 1.90279 1.91462 1.91566 1.85486 1.96786 1.89598 1.89342 1.91877 1.92259 1.86191 1.96644 1.91644 1.91028 1.90333 1.90764 1.85644 2.09203 2.10381 2.08674 1.96836 1.91375 1.88909 1.91736 1.90953 1.86253 2.05333 2.11619 2.11365 2.22322 1.92761 2.13234 2.13444 2.07584 2.07290 1.93025 2.23146 2.12145 2.03806 2.12618 2.11893 1.88318 1.90157 1.90169 1.90235 1.90290 1.97024 2.18998 2.01814 2.07504 2.12488 2.12012 2.03818 3.12729 -0.00834 0.01280 -2.05020 2.07653 0.00756 -3.12706 -0.01250 2.05001 -2.07545 -3.13995 1.01197 -1.00564 -1.00789 -3.13916 1.12642 1.01085 -1.12041 -3.13802 -3.13390 -1.00874 1.02299 1.02310 -3.13492 -1.10319 -1.00878 1.11638 -3.13507 1.47624 -1.62805 -2.68856 0.49033 -0.64159 2.53730 -3.09856 1.04205 -0.98346 1.05205 -1.09051 -3.11602 -0.97078 -3.11335 1.14433 -3.10245 0.04450 0.00220 -3.13403 3.10247 -0.04339 -0.00193 3.13539 -2.12845 1.00563 0.01210 -3.13701 2.05129 -1.09782 -3.13611 -0.00112 0.00013 3.13512 0.00050 3.13564 -3.13549 -0.00036 0.00045 3.13628 -3.13687 -0.00105 3.13463 -0.00122 0.00070 -3.13516 3.13749 -0.00517 0.00363 -3.13903</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="165">-0.00006 0.00001 -0.00002 -0.00003 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00009 -0.00009 0.00002 -0.00001 -0.00002 -0.00007 0.00002 0.00006 0.00008 0.00001 -0.00006 0.00001 0.00003 0.00000 0.00001 0.00002 0.00002 0.00004 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00008 0.00009 -0.00001 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00005 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00005 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00003 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="165">-0.00034 -0.00004 -0.00028 -0.00008 -0.00011 0.00003 0.00003 0.00001 0.00012 0.00002 0.00000 0.00007 -0.00001 0.00001 0.00023 -0.00033 0.00022 -0.00002 -0.00009 -0.00021 0.00005 0.00023 0.00025 0.00000 -0.00024 0.00003 0.00008 0.00003 -0.00005 0.00000 0.00009 0.00017 0.00018 0.00018 0.00002 0.00005 -0.00002 -0.00004 0.00003 -0.00004 0.00023 0.00004 0.00003 -0.00011 -0.00021 0.00002 0.00008 0.00006 -0.00003 -0.00009 -0.00001 -0.00001 -0.00030 0.00037 -0.00006 -0.00026 -0.00008 0.00013 -0.00002 0.00007 0.00018 0.00014 -0.00031 0.00017 0.00018 -0.00008 -0.00011 -0.00005 0.00028 -0.00023 -0.00010 0.00014 -0.00004 0.00011 -0.00029 0.00018 -0.00020 0.00011 0.00010 0.00015 0.00013 -0.00030 -0.00007 0.00006 0.00001 0.00035 0.00011 -0.00046 -0.00042 -0.00053 0.00086 0.00073 0.00096 0.00057 0.00043 -0.00088 -0.00077 -0.00095 0.00093 0.00089 0.00083 0.00092 0.00088 0.00082 0.00089 0.00085 0.00078 -0.00045 -0.00047 -0.00047 -0.00049 -0.00051 -0.00051 -0.00043 -0.00045 -0.00045 -0.00103 -0.00114 -0.00090 -0.00101 -0.00106 -0.00118 -0.00019 0.00007 -0.00018 -0.00026 0.00001 -0.00024 -0.00019 0.00008 -0.00017 -0.00017 -0.00008 -0.00005 0.00004 0.00011 0.00009 0.00001 -0.00001 0.00184 0.00162 0.00155 0.00132 0.00179 0.00157 -0.00006 0.00005 -0.00016 -0.00004 -0.00003 0.00010 -0.00012 0.00000 0.00005 0.00002 0.00006 0.00004 0.00010 0.00012 -0.00005 -0.00003 -0.00019 -0.00060 0.00005 -0.00036</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="165">0.00000 -0.00002 0.00007 -0.00011 -0.00003 -0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00000 0.00001 0.00015 -0.00005 -0.00007 -0.00001 -0.00001 -0.00004 0.00000 0.00015 0.00011 0.00000 -0.00001 -0.00001 0.00005 -0.00004 0.00004 0.00003 -0.00002 -0.00004 -0.00007 -0.00005 -0.00012 0.00008 0.00010 -0.00003 -0.00004 0.00002 0.00003 0.00001 0.00000 -0.00006 -0.00001 0.00003 -0.00002 0.00005 -0.00007 -0.00001 0.00000 0.00005 -0.00022 0.00021 0.00001 -0.00009 0.00013 -0.00005 -0.00004 -0.00006 0.00012 0.00001 -0.00010 0.00009 0.00004 0.00000 -0.00004 -0.00001 0.00014 -0.00014 -0.00003 0.00001 0.00003 0.00000 -0.00011 0.00012 0.00012 -0.00002 0.00001 -0.00003 -0.00001 -0.00006 0.00004 -0.00003 -0.00002 -0.00010 0.00001 0.00008 -0.00094 -0.00117 0.00188 0.00185 0.00193 0.00119 0.00094 -0.00188 -0.00185 -0.00195 -0.00025 -0.00021 -0.00025 -0.00031 -0.00026 -0.00030 -0.00019 -0.00015 -0.00018 0.00014 0.00015 0.00020 0.00014 0.00015 0.00020 0.00015 0.00016 0.00021 -0.00222 -0.00229 -0.00223 -0.00230 -0.00223 -0.00230 0.00051 0.00053 0.00034 0.00047 0.00048 0.00030 0.00041 0.00043 0.00025 -0.00013 -0.00019 -0.00006 -0.00012 0.00016 0.00018 0.00010 0.00012 0.00048 0.00015 0.00055 0.00023 0.00064 0.00031 -0.00025 0.00001 -0.00019 0.00007 -0.00001 0.00022 -0.00023 0.00000 -0.00008 0.00005 -0.00010 0.00003 0.00031 0.00018 0.00003 -0.00010 -0.00055 0.00032 -0.00022 0.00066</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="165">-0.00034 -0.00007 -0.00022 -0.00018 -0.00014 -0.00001 0.00002 0.00002 0.00010 0.00001 0.00003 0.00008 -0.00001 0.00002 0.00038 -0.00038 0.00015 -0.00004 -0.00010 -0.00024 0.00005 0.00038 0.00036 0.00001 -0.00025 0.00002 0.00013 0.00000 0.00000 0.00003 0.00007 0.00013 0.00011 0.00013 -0.00011 0.00013 0.00008 -0.00007 0.00000 -0.00002 0.00026 0.00004 0.00003 -0.00016 -0.00023 0.00005 0.00007 0.00010 -0.00010 -0.00010 -0.00001 0.00004 -0.00052 0.00057 -0.00004 -0.00035 0.00005 0.00008 -0.00006 0.00002 0.00030 0.00015 -0.00042 0.00026 0.00022 -0.00007 -0.00015 -0.00006 0.00042 -0.00036 -0.00013 0.00015 -0.00001 0.00011 -0.00041 0.00030 -0.00008 0.00009 0.00011 0.00013 0.00012 -0.00036 -0.00003 0.00003 -0.00001 0.00026 0.00012 -0.00038 -0.00136 -0.00170 0.00274 0.00258 0.00290 0.00176 0.00137 -0.00276 -0.00262 -0.00291 0.00068 0.00068 0.00058 0.00061 0.00062 0.00051 0.00070 0.00070 0.00060 -0.00031 -0.00031 -0.00026 -0.00035 -0.00036 -0.00031 -0.00028 -0.00029 -0.00024 -0.00325 -0.00343 -0.00313 -0.00331 -0.00330 -0.00348 0.00032 0.00060 0.00017 0.00021 0.00049 0.00006 0.00022 0.00051 0.00008 -0.00031 -0.00027 -0.00011 -0.00008 0.00027 0.00027 0.00010 0.00010 0.00232 0.00177 0.00210 0.00155 0.00244 0.00188 -0.00031 0.00006 -0.00034 0.00003 -0.00004 0.00032 -0.00036 0.00000 -0.00003 0.00008 -0.00004 0.00007 0.00041 0.00030 -0.00002 -0.00013 -0.00074 -0.00027 -0.00017 0.00030</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="165">2.68205 2.81158 2.68364 2.81051 2.93758 2.91829 2.09571 2.09488 2.87720 2.09289 2.09442 2.93430 2.09485 2.09783 2.69918 2.68048 2.86170 2.09273 2.09968 2.63687 2.06774 2.66500 2.68900 2.07114 2.63793 2.06535 2.08660 2.08591 2.56447 2.08320 2.07119 2.07392 1.84288 1.84099 1.96811 1.90432 1.90286 1.91455 1.91565 1.85484 1.96812 1.89603 1.89345 1.91860 1.92236 1.86197 1.96650 1.91654 1.91018 1.90323 1.90763 1.85648 2.09151 2.10439 2.08670 1.96801 1.91380 1.88917 1.91730 1.90955 1.86283 2.05349 2.11577 2.11391 2.22344 1.92754 2.13220 2.13439 2.07626 2.07253 1.93012 2.23161 2.12144 2.03817 2.12578 2.11923 1.88310 1.90167 1.90180 1.90247 1.90302 1.96988 2.18995 2.01817 2.07503 2.12514 2.12024 2.03780 3.12593 -0.01004 0.01554 -2.04762 2.07943 0.00932 -3.12569 -0.01526 2.04739 -2.07836 -3.13928 1.01265 -1.00506 -1.00728 -3.13854 1.12694 1.01155 -1.11971 -3.13742 -3.13421 -1.00906 1.02273 1.02275 -3.13528 -1.10350 -1.00906 1.11609 -3.13531 1.47299 -1.63148 -2.69169 0.48702 -0.64489 2.53383 -3.09825 1.04265 -0.98329 1.05226 -1.09002 -3.11596 -0.97056 -3.11284 1.14441 -3.10276 0.04422 0.00209 -3.13411 3.10274 -0.04312 -0.00183 3.13549 -2.12613 1.00739 0.01420 -3.13546 2.05372 -1.09593 -3.13642 -0.00105 -0.00021 3.13515 0.00047 3.13596 -3.13585 -0.00035 0.00042 3.13636 -3.13691 -0.00097 3.13504 -0.00092 0.00068 -3.13528 3.13675 -0.00544 0.00346 -3.13873</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">0.000095 0.000023 0.008563 0.002530</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.574246e-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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 12 13 13 14 14 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">9 13 11 13 4 5 16 17 6 18 19 7 20 21 8 10 14 22 23 9 24 11 12 25 12 26 27 28 15 29 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.4195 1.4879 1.4202 1.4874 1.5546 1.5443 1.109 1.1086 1.5225 1.1075 1.1083 1.5527 1.1086 1.1101 1.4281 1.4186 1.5143 1.1074 1.1112 1.3955 1.0942 1.4101 1.4228 1.096 1.3961 1.0929 1.1041 1.1038 1.3571 1.1024 1.096 1.0974</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">9 11 4 4 4 5 5 16 3 3 3 6 6 18 3 3 3 7 7 20 4 4 8 5 5 5 14 14 22 6 6 9 1 1 8 6 6 12 2 2 9 10 10 11 1 1 1 2 2 27 7 7 15 14 14 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 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 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">13 13 5 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 8 10 10 14 22 23 22 23 23 9 24 24 8 11 11 12 25 25 9 12 12 11 26 26 2 27 28 27 28 28 15 29 29 30 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="56">105.5831 105.474 112.7705 109.1022 109.0217 109.6996 109.759 106.2757 112.7498 108.6318 108.4852 109.9371 110.1563 106.6798 112.6685 109.8038 109.4511 109.0526 109.2999 106.3663 119.8647 120.5397 119.5614 112.7787 109.6499 108.2371 109.8567 109.4081 106.7152 117.6472 121.2488 121.1033 127.3809 110.444 122.1742 122.2946 118.9368 118.7682 110.5951 127.8534 121.5502 116.7721 121.8213 121.4057 107.8983 108.9521 108.9589 108.9965 109.0282 112.8865 125.4768 115.6307 118.8912 121.7467 121.4741 116.7792</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">13 13 9 9 9 13 13 11 11 11 5 5 5 16 16 16 17 17 17 4 4 4 16 16 16 17 17 17 3 3 18 18 19 19 3 3 3 20 20 20 21 21 21 4 4 10 10 4 4 8 8 5 5 22 22 23 23 6 6 24 24 1 1 8 8 6 6 25 25 2 2 9 9 7 7 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">9 9 13 13 13 11 11 13 13 13 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 14 14 14 14 14 14 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">8 11 2 27 28 9 12 1 27 28 6 18 19 6 18 19 6 18 19 7 20 21 7 20 21 7 20 21 8 10 8 10 8 10 14 22 23 14 22 23 14 22 23 9 24 9 24 12 25 12 25 15 29 15 29 15 29 1 11 1 11 2 12 2 12 11 26 11 26 10 26 10 26 30 31 30</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">179.1806 -0.4777 0.7336 -117.4677 118.9766 0.4332 -179.1673 -0.7162 117.4567 -118.9147 -179.906 57.9814 -57.6188 -57.748 -179.8606 64.5392 57.9176 -64.195 -179.7952 -179.5593 -57.7967 58.6131 58.6194 -179.6179 -63.2081 -57.7988 63.9638 -179.6264 84.5823 -93.2805 -154.0433 28.0938 -36.7604 145.3768 -177.5347 59.7053 -56.3479 60.2782 -62.4818 -178.535 -55.6216 -178.3816 65.5652 -177.7576 2.5495 0.1263 -179.5667 177.7585 -2.4863 -0.1108 179.6444 -121.9513 57.6182 0.6931 -179.7374 117.5302 -62.9003 -179.6858 -0.064 0.0076 179.6294 0.0289 179.6587 -179.6504 -0.0206 0.026 179.6957 -179.7297 -0.0599 179.6012 -0.07 0.04 -179.6312 179.7649 -0.2962 0.2082</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.452867"
                                 y3="-1.685363"
                                 z3="-0.091162">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.366664"
                                 y3="0.409812"
                                 z3="-0.730405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.920359"
                                 y3="0.001745"
                                 z3="0.034172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.943752"
                                 y3="0.309536"
                                 z3="1.180619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.365669"
                                 y3="-0.084003"
                                 z3="0.538959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.469129"
                                 y3="0.387859"
                                 z3="0.669302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.339791"
                                 y3="-0.389668"
                                 z3="-0.608292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.227217"
                                 y3="-0.811245"
                                 z3="0.575509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.509639"
                                 y3="-0.683207"
                                 z3="0.09694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.010501"
                                 y3="1.617547"
                                 z3="0.288725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.057568"
                                 y3="0.576691"
                                 z3="-0.287541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.33114"
                                 y3="1.741774"
                                 z3="-0.202533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.65001"
                                 y3="-1.021949"
                                 z3="-0.617557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.757283"
                                 y3="-0.469126"
                                 z3="-0.12227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.788038"
                                 y3="0.084384"
                                 z3="-0.758045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.630618"
                                 y3="-0.947587"
                                 z3="-0.457858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.834441"
                                 y3="0.78228"
                                 z3="-0.747317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.231549"
                                 y3="1.258006"
                                 z3="1.678498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.026508"
                                 y3="-0.46664"
                                 z3="1.968941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.655304"
                                 y3="0.86749"
                                 z3="1.026782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.447716"
                                 y3="-0.862451"
                                 z3="1.322072">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.233869"
                                 y3="0.374751"
                                 z3="-1.404904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.071697"
                                 y3="-1.354488"
                                 z3="-1.089775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.811171"
                                 y3="-1.770956"
                                 z3="0.865138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.405673"
                                 y3="2.520357"
                                 z3="0.366091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.741041"
                                 y3="2.704058"
                                 z3="-0.493829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.45542"
                                 y3="-1.150476"
                                 z3="0.117181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.83265"
                                 y3="-1.411261"
                                 z3="-1.627546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.894687"
                                 y3="-1.035078"
                                 z3="0.801327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.807405"
                                 y3="0.008722"
                                 z3="-0.409675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.698404"
                                 y3="0.653788"
                                 z3="-1.671049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 16 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.13789999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16O2/c1-2-3-4-5-6-11-7-8-12-13(9-11)15-10-14-12/h2,7-9H,1,3-6,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,7,5,3,4,10,12,8,13,6,11,9,2,1/CRV:1.3,2.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:31OOCCCC3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s8;s6;s2s9;s10s11;s1s2;s7;s14;s3;s3;s4;s4;s5;s5;s7;s7;s8;s10;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 2.373482 0.000000 5.633258 6.346476 0.000000 4.992725 5.644695 1.537152 0.000000 7.032342 7.851376 1.533324 2.536194 0.000000 3.712041 4.141309 2.502424 1.504597 3.865918 0.000000 7.916550 8.743937 2.533696 3.901560 1.535751 5.036120 0.000000 2.482348 3.612827 3.295639 2.517025 4.650249 1.421740 5.707074 0.000000 1.389021 2.308188 4.483077 3.753106 5.922303 2.374545 6.891894 1.374783 0.000000 4.125370 3.709593 3.356420 2.515049 4.701995 1.396444 5.784391 2.455248 2.752756 0.000000 2.304716 1.392016 5.021336 4.270530 6.509807 2.766084 7.467105 2.453855 1.426673 2.367688 0.000000 3.607761 2.489203 4.599888 3.832667 6.028010 2.461761 7.014913 2.888235 2.449914 1.414516 1.375624 0.000000 1.466411 1.463885 6.681500 6.024655 8.152814 4.596012 9.012013 3.630883 2.281763 4.586318 2.280446 3.631469 0.000000 9.290159 10.180209 3.868873 5.047169 2.511048 6.334762 1.500605 7.027601 8.272598 7.094084 8.878212 8.385530 10.433728 0.000000 10.414071 11.159482 4.932417 6.161557 3.663766 7.402425 2.498212 8.174646 9.368404 8.016454 9.869129 9.285200 11.492287 1.331555 0.000000 5.149815 6.155015 1.107824 2.176408 2.179409 2.731820 2.770112 3.041982 4.185621 3.756702 4.932699 4.795141 6.283098 4.167842 5.268212 0.000000 5.871578 6.212304 1.107855 2.175719 2.179360 2.732913 2.769399 3.696341 4.661701 3.140820 4.917867 4.309232 6.732027 4.164780 5.002529 1.765721 0.000000 5.808517 6.153230 2.180931 1.109192 2.766587 2.160541 4.195880 3.397634 4.501791 2.662241 4.767182 4.057716 6.712883 5.167980 6.179701 3.096436 2.544479 0.000000 5.078790 6.094337 2.182129 1.109391 2.768200 2.157814 4.198321 2.672018 4.006947 3.363981 4.781206 4.567953 6.262683 5.172369 6.398071 2.546687 3.096872 1.760910 0.000000 7.634982 8.224910 2.178262 2.772633 1.107790 4.167587 2.173117 5.182742 6.424624 4.782996 6.846507 6.173581 8.674795 2.743206 3.689564 3.098066 2.543665 2.540044 3.094856 0.000000 7.091718 8.178988 2.176773 2.768284 1.107239 4.163059 2.178446 4.734446 6.084666 5.205180 6.854247 6.519324 8.328311 2.752259 4.047361 2.545043 3.096799 3.087843 2.537194 1.767197 0.000000 8.065724 8.627013 2.749982 4.184979 2.177804 5.140106 1.109120 5.928919 6.989257 5.649455 7.379318 6.812767 9.027402 2.162884 2.650758 3.069591 2.521062 4.393340 4.730532 2.547671 3.095982 0.000000 7.597748 8.628316 2.780446 4.208052 2.182976 5.171965 1.111116 5.580929 6.721078 6.046651 7.429633 7.167312 8.740809 2.135681 3.091748 2.554164 3.112615 4.749200 4.406494 3.096834 2.539382 1.765184 0.000000 2.810764 4.465763 3.360689 2.740024 4.516436 2.194499 5.532754 1.085368 2.158268 3.442955 3.447668 3.973600 4.182832 6.768628 7.989054 2.896651 4.014759 3.742843 2.509320 5.190079 4.378617 5.933766 5.276128 0.000000 5.213689 4.620190 3.444416 2.715167 4.586458 2.154881 5.651292 3.437785 3.842127 1.089435 3.352256 2.153357 5.615148 6.867134 7.677703 4.105120 3.046096 2.448763 3.680003 4.433962 5.215927 5.409750 6.097607 4.339222 0.000000 4.464958 2.821734 5.413865 4.702681 6.792043 3.446627 7.728028 3.973978 3.446175 2.188073 2.160656 1.085754 4.188389 9.079023 9.886144 5.696245 4.969157 4.753056 5.505723 6.826307 7.370088 7.409797 7.952380 5.059342 2.495426 0.000000 2.083202 2.082856 7.465696 6.649206 8.895329 5.247324 9.851462 4.266479 2.982679 5.239149 2.982717 4.269479 1.097745 11.235937 12.336659 7.112227 7.591112 7.276953 6.775842 9.375759 8.988913 9.925995 9.605432 4.744838 6.247953 4.753800 0.000000 2.083125 2.082861 7.096550 6.649342 8.582994 5.249063 9.285268 4.267624 2.983336 5.239713 2.983032 4.269642 1.097724 10.737791 11.748761 6.584603 7.073650 7.404689 6.939507 9.180606 8.807150 9.243440 8.920752 4.745013 6.247426 4.753524 1.870808 0.000000 9.412554 10.475172 4.178374 5.144279 2.714648 6.522295 2.195742 7.128998 8.441130 7.414904 9.161130 8.739730 10.639739 1.091885 2.117289 4.446964 4.710275 5.269964 5.038414 2.947106 2.507717 3.100547 2.646050 6.746415 7.247419 9.499177 11.371293 11.005303 0.000000 11.391449 12.184896 5.903758 7.051897 4.542854 8.355175 3.496071 9.125093 10.352624 8.990637 10.880494 10.287685 12.501707 2.124604 1.079905 6.250564 6.032304 7.011637 7.201691 4.476699 4.771245 3.727548 4.034401 8.892258 8.623501 10.887683 13.323807 12.777737 2.492897 0.000000 10.536412 11.107658 5.114944 6.431682 4.066398 7.544633 2.789500 8.367127 9.471082 8.012288 9.853884 9.212650 11.519741 2.131985 1.079737 5.451485 4.952568 6.439802 6.831932 4.072397 4.671694 2.494520 3.357178 8.288869 7.622462 9.731011 12.416464 11.714586 3.100141 1.799183 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9468467 0.1832074 0.1764687</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="50">-9.90755 -9.90645 -9.90422 -9.89764 -9.89716 -9.89299 -9.89101 -9.88960 -9.88929 -9.88034 -1.04296 -0.95580 -0.79069 -0.73909 -0.71737 -0.69079 -0.68388 -0.64604 -0.61059 -0.57805 -0.56357 -0.54375 -0.52170 -0.49662 -0.47127 -0.46997 -0.46511 -0.43992 -0.42412 -0.40711 -0.40084 -0.39172 -0.38231 -0.37018 -0.36156 -0.35026 -0.34361 -0.33703 -0.32088 -0.31828 -0.31062 -0.30633 -0.30368 -0.29447 -0.28266 -0.27887 -0.26194 -0.22152 -0.21655 -0.17534</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="127">-0.03089 -0.02042 -0.01406 0.03892 0.06067 0.07740 0.08913 0.09783 0.10010 0.10506 0.11617 0.12002 0.12946 0.13169 0.14408 0.15205 0.15406 0.16326 0.16823 0.17571 0.18032 0.18627 0.18649 0.19598 0.20853 0.21580 0.22252 0.23275 0.23396 0.24128 0.24567 0.24927 0.25051 0.26297 0.28071 0.28428 0.29586 0.30459 0.30898 0.31363 0.32124 0.32561 0.32679 0.34624 0.34872 0.35159 0.36822 0.37094 0.38185 0.38854 0.39780 0.40656 0.40971 0.41537 0.42026 0.42969 0.43914 0.44797 0.45284 0.47402 0.48578 0.49505 0.50653 0.52027 0.52872 0.55131 0.56040 0.59239 0.61676 0.63296 0.64491 0.65312 0.67171 0.68910 0.73025 0.75881 0.76994 0.79193 0.82108 0.82563 0.82972 0.84483 0.86531 0.89701 0.92802 0.94263 0.95572 0.96385 0.98334 1.00509 1.00996 1.03392 1.04711 1.06459 1.08874 1.09906 1.11697 1.13266 1.14413 1.15239 1.16592 1.20417 1.20771 1.23287 1.25615 1.33629 1.34811 1.37487 1.41225 1.48802 1.76130 1.76535 22.30754 22.42852 22.46474 22.52119 22.55702 22.56482 22.62002 22.65320 22.68601 22.69164 22.71390 22.71719 22.79534 41.53893 41.55244</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="182">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="182">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="182">-18.80804 -18.80691 -10.01522 -9.96452 -9.96251 -9.90755 -9.90645 -9.90422 -9.89764 -9.89716 -9.89299 -9.89101 -9.88960 -9.88929 -9.88034 -1.04296 -0.95580 -0.79069 -0.73909 -0.71737 -0.69079 -0.68388 -0.64604 -0.61059 -0.57805 -0.56357 -0.54375 -0.52170 -0.49662 -0.47127 -0.46997 -0.46511 -0.43992 -0.42412 -0.40711 -0.40084 -0.39172 -0.38231 -0.37018 -0.36156 -0.35026 -0.34361 -0.33703 -0.32088 -0.31828 -0.31062 -0.30633 -0.30368 -0.29447 -0.28266 -0.27887 -0.26194 -0.22152 -0.21655 -0.17534 -0.03089 -0.02042 -0.01406 0.03892 0.06067 0.07740 0.08913 0.09783 0.10010 0.10506 0.11617 0.12002 0.12946 0.13169 0.14408 0.15205 0.15406 0.16326 0.16823 0.17571 0.18032 0.18627 0.18649 0.19598 0.20853 0.21580 0.22252 0.23275 0.23396 0.24128 0.24567 0.24927 0.25051 0.26297 0.28071 0.28428 0.29586 0.30459 0.30898 0.31363 0.32124 0.32561 0.32679 0.34624 0.34872 0.35159 0.36822 0.37094 0.38185 0.38854 0.39780 0.40656 0.40971 0.41537 0.42026 0.42969 0.43914 0.44797 0.45284 0.47402 0.48578 0.49505 0.50653 0.52027 0.52872 0.55131 0.56040 0.59239 0.61676 0.63296 0.64491 0.65312 0.67171 0.68910 0.73025 0.75881 0.76994 0.79193 0.82108 0.82563 0.82972 0.84483 0.86531 0.89701 0.92802 0.94263 0.95572 0.96385 0.98334 1.00509 1.00996 1.03392 1.04711 1.06459 1.08874 1.09906 1.11697 1.13266 1.14413 1.15239 1.16592 1.20417 1.20771 1.23287 1.25615 1.33629 1.34811 1.37487 1.41225 1.48802 1.76130 1.76535 22.30754 22.42852 22.46474 22.52119 22.55702 22.56482 22.62002 22.65320 22.68601 22.69164 22.71390 22.71719 22.79534 41.53893 41.55244</array>
                     <matrix cols="182"
                             dataType="xsd:double"
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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">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="182">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="182">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="182">1.13234 0.85931 0.95018 0.89753 0.99686 1.14766 1.28903 0.18375 0.36812 0.43126 1.13234 0.85931 0.95010 0.89740 1.08066 1.04469 1.30813 0.28975 0.23678 0.45207 1.17430 0.81419 0.72663 0.61183 0.86183 0.91879 0.87743 0.05623 0.21748 0.12712 1.17424 0.81415 0.72088 0.69364 0.87049 0.92913 0.88587 0.07982 0.26586 0.14941 1.17429 0.81424 0.72518 0.61019 0.86590 0.91690 0.87892 0.05197 0.21297 0.12075 1.17437 0.81396 0.75492 0.37690 0.89601 0.90813 0.79083 -0.13264 -0.29966 0.14648 1.17426 0.81420 0.72684 0.63787 0.87458 0.91885 0.88588 0.07763 0.21546 0.13735 1.17427 0.81405 0.74358 0.54070 0.89349 0.94120 0.82613 0.14180 0.21178 0.24416 1.17435 0.81390 0.77414 0.29334 0.89901 0.81186 0.86785 -0.02201 0.02226 0.17688 1.17433 0.81407 0.74727 0.54482 0.89825 0.92968 0.80625 0.14159 0.13722 0.23741 1.17434 0.81394 0.77258 0.30625 0.76369 0.96764 0.85011 0.00718 0.00429 0.18606 1.17429 0.81412 0.74639 0.52237 0.90642 0.92896 0.81654 0.07026 0.13043 0.23074 1.17458 0.81396 0.77892 0.60743 0.83066 0.68979 0.99286 0.07403 0.05731 0.19943 1.17447 0.81411 0.76327 0.42628 0.91229 0.79592 0.87666 -0.01806 0.18023 0.10196 1.17440 0.81425 0.75421 0.57352 0.94137 0.81516 0.88382 0.18358 0.25493 0.22366 0.51446 0.27281 0.51417 0.26910 0.51327 0.27422 0.51337 0.27957 0.51383 0.27384 0.51527 0.28765 0.51247 0.27748 0.50978 0.28353 0.51522 0.22090 0.51896 0.24062 0.51472 0.23356 0.51743 0.24587 0.51747 0.24609 0.51943 0.26138 0.52098 0.26101 0.52087 0.25532</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1710 -0.2624 0.0288</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.3145</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.2078 -88.4021 -90.1163</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.8054 3.1072 -0.8037</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.3676 0.1733 -1.5409 3.8054 3.1072 -0.8037</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-121.1752 17.7910 -2.9359 -18.5312 -28.0770 -1.6908 -13.5695 -4.3230 -0.5986 -16.4014</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6916.8454 -556.1972 -324.7792 228.9468 48.8111 -51.4323 -17.8903 4.1405 -11.8277 -1334.8252 -1230.2684 -147.9152 -29.5845 19.1486 26.0343</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="-3.524306"
                                 y3="-1.703771"
                                 z3="-0.052321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.458241"
                                 y3="0.407098"
                                 z3="-0.729213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.950343"
                                 y3="-0.012267"
                                 z3="0.007457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.959963"
                                 y3="0.339076"
                                 z3="1.153062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.416159"
                                 y3="-0.089636"
                                 z3="0.487307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.485263"
                                 y3="0.412989"
                                 z3="0.679933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.40452"
                                 y3="-0.429938"
                                 z3="-0.660858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.267816"
                                 y3="-0.778698"
                                 z3="0.595739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.571453"
                                 y3="-0.664425"
                                 z3="0.111082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.04979"
                                 y3="1.650871"
                                 z3="0.278033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.119085"
                                 y3="0.572735"
                                 z3="-0.286152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.380587"
                                 y3="1.755294"
                                 z3="-0.214244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.749147"
                                 y3="-1.043836"
                                 z3="-0.579561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.834853"
                                 y3="-0.565034"
                                 z3="-0.182421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.888097"
                                 y3="0.162481"
                                 z3="-0.632988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.65345"
                                 y3="-0.980349"
                                 z3="-0.44479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.858331"
                                 y3="0.746813"
                                 z3="-0.795177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.261932"
                                 y3="1.307637"
                                 z3="1.597215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.061895"
                                 y3="-0.422651"
                                 z3="1.951639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.71262"
                                 y3="0.875056"
                                 z3="0.945959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.503745"
                                 y3="-0.855704"
                                 z3="1.285942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.342869"
                                 y3="0.346844"
                                 z3="-1.447775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.079675"
                                 y3="-1.38443"
                                 z3="-1.127851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.862527"
                                 y3="-1.746911"
                                 z3="0.904801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.442078"
                                 y3="2.559911"
                                 z3="0.352474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.809405"
                                 y3="2.713849"
                                 z3="-0.517185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.568127"
                                 y3="-1.172848"
                                 z3="0.14961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.986294"
                                 y3="-1.467452"
                                 z3="-1.570886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.005828"
                                 y3="-1.319917"
                                 z3="0.602518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.900525"
                                 y3="0.016066"
                                 z3="-0.23962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.765714"
                                 y3="0.926451"
                                 z3="-1.411232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 16 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.13789999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16O2/c1-2-3-4-5-6-11-7-8-12-13(9-11)15-10-14-12/h2,7-9H,1,3-6,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,7,5,3,4,10,12,8,13,6,11,9,2,1/CRV:1.3,2.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:31OOCCCC3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s8;s6;s2s9;s10s11;s1s2;s7;s14;s3;s3;s4;s4;s5;s5;s7;s7;s8;s10;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 2.405449 0.000000 5.730317 6.464403 0.000000 5.072952 5.736247 1.554575 0.000000 7.146096 7.983286 1.544299 2.580682 0.000000 3.775268 4.215482 2.562273 1.522495 3.938379 0.000000 8.053524 8.902463 2.577611 3.968206 1.552722 5.139866 0.000000 2.523388 3.652455 3.360065 2.554022 4.735630 1.428144 5.820315 0.000000 1.419460 2.326849 4.569757 3.816233 6.026892 2.415906 7.022469 1.395500 0.000000 4.181625 3.765509 3.440935 2.554523 4.797693 1.418650 5.912764 2.459934 2.775595 0.000000 2.324082 1.420238 5.111510 4.331809 6.614106 2.809957 7.599368 2.455871 1.410057 2.400556 0.000000 3.646840 2.529718 4.682988 3.877431 6.123578 2.488693 7.142295 2.883652 2.448940 1.422766 1.396065 0.000000 1.487861 1.487357 6.803814 6.124408 8.289809 4.678608 9.174590 3.683924 2.315878 4.656411 2.314409 3.684924 0.000000 9.429078 10.353348 3.928235 5.134733 2.554334 6.453220 1.514267 7.148363 8.412015 7.247107 9.026533 8.536884 10.602265 0.000000 10.594254 11.349383 4.982181 6.193862 3.656908 7.493528 2.553408 8.301476 9.524731 8.127442 10.021592 9.413868 11.699723 1.357060 0.000000 5.242759 6.273649 1.108988 2.185163 2.183877 2.789352 2.813899 3.107597 4.273009 3.841001 5.021387 4.879584 6.404330 4.210161 5.361251 0.000000 5.960703 6.326045 1.108554 2.183793 2.184317 2.789234 2.808177 3.746282 4.736654 3.228973 5.006405 4.395787 6.849211 4.231919 5.066191 1.774214 0.000000 5.890469 6.240483 2.177932 1.107505 2.797313 2.166678 4.241924 3.428611 4.559875 2.683674 4.824984 4.092643 6.811817 5.252200 6.159458 3.091594 2.528588 0.000000 5.166271 6.192524 2.176602 1.108307 2.792441 2.170075 4.242445 2.718968 4.080113 3.399950 4.845523 4.613586 6.368756 5.230260 6.400571 2.530581 3.089815 1.777506 0.000000 7.747259 8.353931 2.184892 2.811990 1.108550 4.231607 2.182567 5.259497 6.523542 4.871197 6.948504 6.264828 8.809703 2.801959 3.617249 3.101112 2.546839 2.572379 3.117978 0.000000 7.204420 8.309558 2.181506 2.813536 1.110112 4.229541 2.186939 4.821837 6.190712 5.294665 6.955128 6.610086 8.463199 2.770315 4.021546 2.536644 3.099437 3.130921 2.567747 1.776161 0.000000 8.248925 8.830601 2.823269 4.267138 2.189486 5.276588 1.107443 6.076396 7.159647 5.810307 7.555208 6.979269 9.238644 2.158393 2.678816 3.162340 2.599767 4.437033 4.786746 2.531044 3.102170 0.000000 7.686304 8.732955 2.775935 4.231506 2.173817 5.228524 1.111154 5.650959 6.803739 6.123804 7.507404 7.240686 8.852386 2.155434 3.244234 2.552729 3.096327 4.755301 4.417610 3.088802 2.537251 1.780150 0.000000 2.828959 4.498768 3.424391 2.781087 4.607387 2.204101 5.650442 1.094173 2.173061 3.460177 3.448359 3.977714 4.219415 6.887219 8.129130 2.956206 4.063454 3.784578 2.559870 5.273365 4.472567 6.083961 5.356158 0.000000 5.276643 4.683398 3.529704 2.745682 4.682336 2.172181 5.784077 3.447801 3.871544 1.095996 3.394566 2.174027 5.692673 7.032159 7.774977 4.190501 3.145840 2.453818 3.703369 4.522442 5.301633 5.570842 6.180246 4.362402 0.000000 4.499171 2.843364 5.510186 4.757878 6.901172 3.482626 7.870498 3.976554 3.444427 2.204210 2.175695 1.092925 4.229266 9.251288 10.028182 5.793911 5.072896 4.798323 5.560547 6.932443 7.473208 7.591029 8.039168 5.070577 2.526705 0.000000 2.121288 2.121416 7.608847 6.775603 9.055650 5.350853 10.033069 4.341320 3.039743 5.329658 3.038874 4.343595 1.104112 11.423994 12.552015 7.248555 7.728519 7.409324 6.911389 9.537314 9.148262 10.153273 9.734309 4.800264 6.344369 4.812647 0.000000 2.121154 2.121601 7.261243 6.785382 8.759894 5.372292 9.491679 4.358408 3.050463 5.351496 3.049487 4.360766 1.103818 10.947119 12.022375 6.752152 7.235578 7.535138 7.076749 9.353767 8.978667 9.504741 9.077167 4.817943 6.369369 4.830363 1.839953 0.000000 9.560314 10.688912 4.302442 5.340048 2.869364 6.718870 2.225392 7.293755 8.616317 7.662415 9.361405 8.969726 10.823263 1.102365 2.121880 4.489472 4.840109 5.513439 5.202662 3.192908 2.634954 3.122055 2.590058 6.888251 7.529348 9.758757 11.583747 11.205900 0.000000 11.555072 12.374640 5.955377 7.086275 4.544132 8.445387 3.549424 9.240560 10.499923 9.113105 11.033760 10.427215 12.698549 2.146613 1.095986 6.329367 6.111525 7.008069 7.194508 4.436441 4.734870 3.771733 4.165241 9.011596 8.741896 11.047971 13.526626 13.040061 2.466561 0.000000 10.707438 11.256645 5.107022 6.373959 3.982010 7.563947 2.824551 8.454175 9.593280 8.028730 9.954908 9.261457 11.711778 2.144996 1.097403 5.541222 4.949162 6.283922 6.757406 3.857509 4.592523 2.491477 3.554614 8.408385 7.598100 9.781463 12.608209 11.994413 3.111075 1.867960 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9308175 0.1774006 0.1704773</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= 174 174 174 174 174 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 7503 NPrTT= 38038 LenC2= 6441 LenP2D= 21228.</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= 182 RedAO= T EigKep= 5.83D-04 NBF= 182</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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= 174 174 174 174 174 MxSgAt= 31 MxSgA2= 31.</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">-654.223288652967</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.295896590080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072607937114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.464001180752</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.168104590671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.474374232174</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010373051422</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.505358645122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030984412948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.506198369323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000839724201</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.506247790081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049420758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.506262071029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014280949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.506460785045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000198714016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.506460546360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000238685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.506461173917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000627557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.506461288838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.506461293947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.506461294189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.506461294232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.506461294243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000012</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">-654.506461294</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.518584882095e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.338430152939e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.125101990573e+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=141853851.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120168 IEndB=      120168 NGot=   402653184 MDV=   263863486</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   263863486 LenY=   263829921</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=  16653 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">-6.72750591e-02 -1.03235934e-01 1.13138399e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002421099 -0.017100556 0.001753740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012780817 0.009357116 -0.005823399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003326268 -0.000215786 0.002577027</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000769653 0.001691129 0.005508668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001376088 -0.000146103 -0.003067972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005484541 -0.005405296 0.010122735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001884223 -0.001211523 -0.003305090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005274614 0.003130062 0.000804381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004933300 0.017677284 -0.005286400</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001118939 0.009558898 -0.002269620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009310551 -0.014867946 0.005449130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002714346 0.007712628 -0.001055581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005653479 -0.003243072 -0.001451798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015849362 -0.005351429 0.001374034</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022594822 0.007026937 -0.004870389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000000750 -0.001087161 0.000597411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000122754 0.001049400 0.000625013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000459008 0.000328107 -0.002727515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000869506 -0.001445429 -0.002270508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000103893 0.001091671 -0.000602636</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000297410 -0.001936211 0.000512095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001894995 0.000036443 0.001272428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002573957 -0.001036481 0.002007055</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001822419 -0.004729981 0.002040244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003404171 0.002820036 0.001589698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002639770 0.003781255 -0.001419188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006660238 -0.003678689 -0.002473467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007119386 -0.003527431 -0.001372684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003731058 -0.003143503 0.004891059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010449569 -0.002987268 0.007343081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006817063 0.005852900 -0.010471552</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.022594822</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005955663</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">-654.514070472443</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.514157080067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086607624</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.514156435841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000644226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.514263135070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000106699229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.514263360602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000225531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.514263428354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.514263508365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.514263513137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.514263513521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000384</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.514263513550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-654.514263514</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.511992687541e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.314592437109e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.113591286415e+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=141853851.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120168 IEndB=      120168 NGot=   402653184 MDV=   263863486</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   263863486 LenY=   263829921</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=  16653 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="182">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="182">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="182">-18.808740 -18.808061 -10.016335 -9.967424 -9.965946 -9.915230 -9.913048 -9.910227 -9.904695 -9.902761 -9.898484 -9.895893 -9.893427 -9.893305 -9.888185 -1.025144 -0.942126 -0.786781 -0.734566 -0.713060 -0.686584 -0.680300 -0.642948 -0.611030 -0.577660 -0.562271 -0.541055 -0.520159 -0.492913 -0.466162 -0.461037 -0.459116 -0.440165 -0.424622 -0.407259 -0.398168 -0.390196 -0.377785 -0.371082 -0.358254 -0.349190 -0.344006 -0.338253 -0.315146 -0.312794 -0.311499 -0.311127 -0.301970 -0.294784 -0.283924 -0.281111 -0.263814 -0.221040 -0.216806 -0.179506 -0.036675 -0.025619 -0.019126 0.027642 0.052426 0.068132 0.086486 0.096205 0.099589 0.102531 0.113503 0.118169 0.123354 0.132051 0.140228 0.146321 0.154868 0.156698 0.160291 0.172436 0.178075 0.179050 0.181475 0.189669 0.200517 0.206649 0.216130 0.221506 0.232481 0.236315 0.238454 0.244517 0.247115 0.254223 0.278802 0.282048 0.295162 0.299943 0.307379 0.309923 0.315549 0.319866 0.320847 0.339642 0.345617 0.349884 0.362396 0.368330 0.375784 0.379353 0.387369 0.402157 0.405845 0.411193 0.412269 0.429066 0.431173 0.439354 0.447079 0.463731 0.483603 0.488887 0.502631 0.516429 0.518150 0.545194 0.561131 0.580727 0.595253 0.616788 0.631563 0.639690 0.663919 0.677248 0.724928 0.755090 0.765304 0.785893 0.814976 0.827145 0.829019 0.838749 0.864429 0.887991 0.929715 0.933416 0.957334 0.959657 0.980470 1.004589 1.015769 1.024039 1.039928 1.043590 1.075500 1.084766 1.101025 1.133437 1.137737 1.147758 1.162105 1.185166 1.199927 1.220009 1.247630 1.329404 1.341040 1.371724 1.411754 1.492373 1.745305 1.751758 22.297054 22.422398 22.457344 22.516415 22.553028 22.567080 22.616830 22.647471 22.677070 22.680320 22.693374 22.700252 22.778808 41.532010 41.544260</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="182">29.116465 29.116502 15.959767 15.953885 15.954037 15.956140 15.955144 15.954209 15.955470 15.957248 15.956946 15.957594 15.958877 15.957487 15.957045 2.307793 2.815472 1.550096 1.390455 1.536400 1.675393 1.592839 1.561603 1.743122 1.622574 1.591895 1.685911 1.274204 1.246108 1.652213 1.403998 1.185609 1.520948 0.946429 1.162322 1.238946 1.248832 1.266576 1.416515 1.088316 1.500646 1.198128 1.313670 2.507253 1.947201 1.495117 1.481594 1.207186 1.248681 1.328453 1.055015 1.452206 1.167572 1.396995 1.908534 1.521336 1.641374 1.356622 2.128402 2.373236 1.885025 1.057845 1.250782 1.507393 1.244434 1.044253 1.275119 1.371946 1.248510 1.204062 1.180076 1.227916 1.318092 1.342784 1.237121 1.559573 1.662477 1.113831 1.242813 1.441528 1.146568 1.611751 1.907317 1.376311 1.208304 1.227907 1.270677 1.586355 1.261879 1.613965 1.248137 1.261995 1.341778 1.483736 1.223289 1.894294 1.364272 1.328950 1.463129 1.657168 1.439885 1.707614 2.011177 1.898730 2.028073 1.986136 2.065697 1.695211 1.849742 1.870986 1.967569 1.985311 1.735651 2.059087 2.224726 1.902380 1.752390 1.779610 2.260666 1.675102 2.057077 1.725671 2.596129 2.809252 3.351653 2.081536 2.544943 2.054937 1.843970 2.146836 2.651322 2.300195 2.348911 2.733748 2.535807 2.816271 2.889477 2.869896 2.969763 2.990023 2.900895 2.972300 2.802069 2.989799 3.016056 2.618159 2.835299 2.909861 2.783505 2.587441 2.943807 2.616817 2.551110 2.898639 2.648363 2.789925 2.647671 2.591652 2.654414 2.780907 2.792214 2.775711 2.798628 2.821985 2.845998 5.354572 5.514811 57.406038 57.398563 57.392011 57.411574 57.411473 57.405936 57.408044 57.401050 57.374123 57.383990 57.393669 57.397728 57.384206 105.844775 105.838711</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.511992687541D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1188.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-24T12:11:21.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
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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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</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>
                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</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">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</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>
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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>
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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">2S</scalar>
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                           <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>
                        </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="182">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="182">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="182">1.13241 0.85926 0.95359 0.90919 0.98251 1.13247 1.29073 0.19582 0.37472 0.44183 1.13241 0.85926 0.95362 0.90881 1.06503 1.03458 1.30603 0.29768 0.25041 0.45965 1.17433 0.81421 0.72625 0.61694 0.85404 0.91794 0.87498 0.05535 0.21183 0.13110 1.17426 0.81416 0.72061 0.69932 0.85878 0.93020 0.88417 0.07888 0.25844 0.15350 1.17432 0.81425 0.72543 0.61534 0.85610 0.91683 0.87583 0.04934 0.21397 0.12081 1.17441 0.81399 0.75443 0.39769 0.88903 0.89956 0.78468 -0.13151 -0.29554 0.15316 1.17428 0.81421 0.72617 0.65102 0.86606 0.91950 0.88275 0.08052 0.20468 0.14065 1.17430 0.81407 0.74359 0.55939 0.88469 0.93676 0.81940 0.13801 0.20638 0.24672 1.17439 0.81393 0.77215 0.31238 0.89126 0.80488 0.86572 -0.02134 0.01074 0.17776 1.17437 0.81409 0.74793 0.55755 0.89316 0.92323 0.79773 0.13770 0.13684 0.23829 1.17438 0.81396 0.77078 0.32994 0.75597 0.96310 0.84530 0.00737 -0.00870 0.18766 1.17433 0.81414 0.74698 0.53440 0.89953 0.92088 0.81191 0.07009 0.12718 0.23280 1.17462 0.81399 0.77728 0.61853 0.82194 0.68451 0.98461 0.07493 0.05883 0.19298 1.17452 0.81413 0.76256 0.44544 0.89979 0.83399 0.82617 -0.01539 0.14464 0.14752 1.17446 0.81429 0.75437 0.58536 0.92588 0.84269 0.83960 0.17667 0.22810 0.25527 0.51377 0.27843 0.51368 0.27372 0.51343 0.27729 0.51306 0.28197 0.51334 0.27527 0.51369 0.29233 0.51290 0.28041 0.50987 0.28944 0.51156 0.23207 0.51576 0.24819 0.51141 0.24131 0.51482 0.25037 0.51483 0.24991 0.51557 0.27196 0.51322 0.27239 0.51300 0.26941</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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.272533 -0.267480 -0.376953 -0.572329 -0.362219 0.560106 -0.459845 -0.523315 0.198127 -0.420896 0.160236 -0.332254 -0.202229 -0.033351 -0.596672 0.207803 0.212598 0.209285 0.204966 0.211389 0.193987 0.206685 0.200686 0.256364 0.236047 0.247280 0.234811 0.235263 0.212462 0.214394 0.217585</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.48692585e-02 -7.84476228e-02 4.23372551e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0632 -0.1994 0.1076</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.2352</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.0696 -87.6313 -91.5172</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.9631 3.4784 -1.0388</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.6698 1.1081 -2.7779 3.9631 3.4784 -1.0388</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-122.8707 17.5708 -1.8661 -13.9278 -30.9818 2.7031 -17.2964 -4.2955 -1.3359 -18.1185</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7130.7905 -572.9133 -317.3658 251.5801 103.1104 -52.3555 -17.8332 12.3838 -11.5075 -1348.4300 -1313.2116 -148.7224 -36.4092 20.2485 27.5824</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">-654.5142635</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.53E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.934E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.2414287,0.8238402,-2.065269,2.9464709,2.5861406,-0.7723253</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H16O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0248693 -0.0784476 0.0423373</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="-3.52430606"
                        y3="-1.70377061"
                        z3="-0.05232072">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000053938 0.000046358 -0.000037911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000034187 -0.000042688 -0.000031703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000018386 -0.000009935 0.000027217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000053966 -0.000071332 -0.000011660</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000004136 0.000011341 0.000018299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000021791 0.000225142 -0.000011012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000065170 -0.000006619 -0.000059001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000141543 -0.000052009 -0.000062530</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000034762 -0.000132331 0.000057259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000121124 -0.000104888 0.000077640</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000004867 0.000126247 -0.000000006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000141957 -0.000078014 -0.000027633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000061115 0.000067802 0.000015748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000008464 0.000005222 -0.000004151</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002390 -0.000046838 0.000014798</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000005164 -0.000006963 -0.000007471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000004137 0.000004611 -0.000004630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000007937 0.000015144 -0.000023474</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000017669 -0.000002577 0.000007242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004209 0.000001950 -0.000002754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000003473 -0.000012364 0.000002783</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000018083 0.000005213 0.000013698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000013859 0.000003792 0.000017345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000033418 -0.000000912 0.000013667</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000025986 0.000025868 -0.000014746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000027322 0.000023969 0.000006431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000036307 -0.000012151 0.000006279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000043291 -0.000012537 0.000010552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000011016 -0.000006379 0.000020897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000015180 0.000006263 0.000006824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000030 0.000029617 -0.000018000</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.45824145"
                        y3="0.40709783"
                        z3="-0.72921311"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.9503426"
                        y3="-0.01226727"
                        z3="0.00745741"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.95996314"
                        y3="0.33907596"
                        z3="1.15306173"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.41615911"
                        y3="-0.08963639"
                        z3="0.48730746"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.485263"
                        y3="0.41298853"
                        z3="0.6799334"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.40451996"
                        y3="-0.42993771"
                        z3="-0.66085803"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.26781617"
                        y3="-0.77869798"
                        z3="0.59573933"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.57145289"
                        y3="-0.66442543"
                        z3="0.1110816"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.04978961"
                        y3="1.6508708"
                        z3="0.27803318"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.1190855"
                        y3="0.57273462"
                        z3="-0.28615199"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.38058702"
                        y3="1.75529397"
                        z3="-0.21424444"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.74914705"
                        y3="-1.04383631"
                        z3="-0.57956124"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.83485313"
                        y3="-0.56503382"
                        z3="-0.182421"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.88809712"
                        y3="0.16248084"
                        z3="-0.63298802"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.65344972"
                        y3="-0.98034867"
                        z3="-0.44479025"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.85833134"
                        y3="0.74681302"
                        z3="-0.79517717"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.26193207"
                        y3="1.30763707"
                        z3="1.59721525"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.06189452"
                        y3="-0.42265111"
                        z3="1.95163938"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.71262038"
                        y3="0.87505644"
                        z3="0.94595942"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.50374539"
                        y3="-0.8557042"
                        z3="1.28594221"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.34286916"
                        y3="0.34684445"
                        z3="-1.4477748"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.07967529"
                        y3="-1.38443031"
                        z3="-1.12785081"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.86252722"
                        y3="-1.74691099"
                        z3="0.90480103"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.44207812"
                        y3="2.5599106"
                        z3="0.35247374"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.80940476"
                        y3="2.71384872"
                        z3="-0.51718511"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.56812738"
                        y3="-1.17284773"
                        z3="0.14960996"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.98629361"
                        y3="-1.46745246"
                        z3="-1.570886"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.00582803"
                        y3="-1.31991695"
                        z3="0.60251754"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.90052476"
                        y3="0.01606596"
                        z3="-0.23961961"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.76571412"
                        y3="0.92645112"
                        z3="-1.41123234"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.13789999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H16O2/c1-2-3-4-5-6-11-7-8-12-13(9-11)15-10-14-12/h2,7-9H,1,3-6,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,7,5,3,4,10,12,8,13,6,11,9,2,1/CRV:1.3,2.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:31OOCCCC3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s8;s6;s2s9;s10s11;s1s2;s7;s14;s3;s3;s4;s4;s5;s5;s7;s7;s8;s10;s12;s13;s13;s14;s15;s15;/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-KIMIK2075</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000189522</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H16O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.52431"
                        y3="-1.70377"
                        z3="-0.05232"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.45824"
                        y3="0.4071"
                        z3="-0.72921"/>
                  <atom elementType="C"
                        id="a3"
                        x3="1.95034"
                        y3="-0.01227"
                        z3="0.00746"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.95996"
                        y3="0.33908"
                        z3="1.15306"/>
                  <atom elementType="C"
                        id="a5"
                        x3="3.41616"
                        y3="-0.08964"
                        z3="0.48731"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.48526"
                        y3="0.41299"
                        z3="0.67993"/>
                  <atom elementType="C"
                        id="a7"
                        x3="4.40452"
                        y3="-0.42994"
                        z3="-0.66086"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.26782"
                        y3="-0.7787"
                        z3="0.59574"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.57145"
                        y3="-0.66443"
                        z3="0.11108"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.04979"
                        y3="1.65087"
                        z3="0.27803"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.11909"
                        y3="0.57274"
                        z3="-0.28615"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.38059"
                        y3="1.75529"
                        z3="-0.21424"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.74915"
                        y3="-1.04384"
                        z3="-0.57956"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.83485"
                        y3="-0.56503"
                        z3="-0.18242"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.8881"
                        y3="0.16248"
                        z3="-0.63299"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.65345"
                        y3="-0.98035"
                        z3="-0.44479"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.85833"
                        y3="0.74681"
                        z3="-0.79518"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.26193"
                        y3="1.30764"
                        z3="1.59722"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.0619"
                        y3="-0.42265"
                        z3="1.95164"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.71262"
                        y3="0.87506"
                        z3="0.94596"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.50375"
                        y3="-0.8557"
                        z3="1.28594"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.34287"
                        y3="0.34684"
                        z3="-1.44778"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.07967"
                        y3="-1.38443"
                        z3="-1.12785"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.86253"
                        y3="-1.74691"
                        z3="0.9048"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.44208"
                        y3="2.55991"
                        z3="0.35247"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.80941"
                        y3="2.71385"
                        z3="-0.51719"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.56813"
                        y3="-1.17285"
                        z3="0.14961"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.98629"
                        y3="-1.46745"
                        z3="-1.57089"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.00583"
                        y3="-1.31992"
                        z3="0.60252"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.90053"
                        y3="0.01607"
                        z3="-0.23962"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.76571"
                        y3="0.92645"
                        z3="-1.41123"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <formula concise="C 13 H 16 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.13789999999995</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/C13H16O2/c1-2-3-4-5-6-11-7-8-12-13(9-11)15-10-14-12/h2,7-9H,1,3-6,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,7,5,3,4,10,12,8,13,6,11,9,2,1/CRV:1.3,2.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:31OOCCCC3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s8;s6;s2s9;s10s11;s1s2;s7;s14;s3;s3;s4;s4;s5;s5;s7;s7;s8;s10;s12;s13;s13;s14;s15;s15;/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-5381.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=000189522-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000189522</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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 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="31">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">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">0.000204 0.000059 0.091969 0.030743</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.440819e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">895.2876303139</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">182</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">424</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">182</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">55</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">55</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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="-3.524306"
                                 y3="-1.703771"
                                 z3="-0.052321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.458241"
                                 y3="0.407098"
                                 z3="-0.729213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.950343"
                                 y3="-0.012267"
                                 z3="0.007457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.959963"
                                 y3="0.339076"
                                 z3="1.153062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.416159"
                                 y3="-0.089636"
                                 z3="0.487307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.485263"
                                 y3="0.412989"
                                 z3="0.679933">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.40452"
                                 y3="-0.429938"
                                 z3="-0.660858">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.267816"
                                 y3="-0.778698"
                                 z3="0.595739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.571453"
                                 y3="-0.664425"
                                 z3="0.111082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.04979"
                                 y3="1.650871"
                                 z3="0.278033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.119085"
                                 y3="0.572735"
                                 z3="-0.286152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.380587"
                                 y3="1.755294"
                                 z3="-0.214244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.749147"
                                 y3="-1.043836"
                                 z3="-0.579561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.834853"
                                 y3="-0.565034"
                                 z3="-0.182421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.888097"
                                 y3="0.162481"
                                 z3="-0.632988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.65345"
                                 y3="-0.980349"
                                 z3="-0.44479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.858331"
                                 y3="0.746813"
                                 z3="-0.795177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.261932"
                                 y3="1.307637"
                                 z3="1.597215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.061895"
                                 y3="-0.422651"
                                 z3="1.951639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.71262"
                                 y3="0.875056"
                                 z3="0.945959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.503745"
                                 y3="-0.855704"
                                 z3="1.285942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.342869"
                                 y3="0.346844"
                                 z3="-1.447775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.079675"
                                 y3="-1.38443"
                                 z3="-1.127851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.862527"
                                 y3="-1.746911"
                                 z3="0.904801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.442078"
                                 y3="2.559911"
                                 z3="0.352474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.809405"
                                 y3="2.713849"
                                 z3="-0.517185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.568127"
                                 y3="-1.172848"
                                 z3="0.14961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.986294"
                                 y3="-1.467452"
                                 z3="-1.570886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="6.005828"
                                 y3="-1.319917"
                                 z3="0.602518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.900525"
                                 y3="0.016066"
                                 z3="-0.23962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.765714"
                                 y3="0.926451"
                                 z3="-1.411232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 16 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.13789999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16O2/c1-2-3-4-5-6-11-7-8-12-13(9-11)15-10-14-12/h2,7-9H,1,3-6,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,7,5,3,4,10,12,8,13,6,11,9,2,1/CRV:1.3,2.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:31OOCCCC3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s8;s6;s2s9;s10s11;s1s2;s7;s14;s3;s3;s4;s4;s5;s5;s7;s7;s8;s10;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 2.405449 0.000000 5.730318 6.464402 0.000000 5.072952 5.736246 1.554576 0.000000 7.146096 7.983285 1.544299 2.580683 0.000000 3.775268 4.215481 2.562273 1.522495 3.938379 0.000000 8.053524 8.902462 2.577611 3.968206 1.552722 5.139866 0.000000 2.523388 3.652454 3.360065 2.554022 4.735629 1.428144 5.820315 0.000000 1.419461 2.326849 4.569758 3.816233 6.026892 2.415906 7.022469 1.395500 0.000000 4.181625 3.765508 3.440936 2.554523 4.797693 1.418649 5.912764 2.459935 2.775595 0.000000 2.324083 1.420239 5.111510 4.331809 6.614105 2.809957 7.599368 2.455870 1.410057 2.400555 0.000000 3.646840 2.529718 4.682988 3.877431 6.123578 2.488692 7.142295 2.883652 2.448940 1.422765 1.396064 0.000000 1.487861 1.487357 6.803814 6.124407 8.289809 4.678608 9.174590 3.683924 2.315878 4.656410 2.314410 3.684924 0.000000 9.429078 10.353348 3.928234 5.134733 2.554333 6.453220 1.514267 7.148363 8.412015 7.247107 9.026532 8.536884 10.602265 0.000000 10.594253 11.349382 4.982180 6.193863 3.656908 7.493527 2.553408 8.301476 9.524731 8.127442 10.021591 9.413868 11.699722 1.357060 0.000000 5.242760 6.273649 1.108989 2.185163 2.183877 2.789352 2.813898 3.107597 4.273009 3.841002 5.021387 4.879585 6.404330 4.210161 5.361251 0.000000 5.960703 6.326045 1.108553 2.183793 2.184317 2.789233 2.808178 3.746282 4.736653 3.228973 5.006404 4.395787 6.849210 4.231919 5.066191 1.774214 0.000000 5.890469 6.240482 2.177932 1.107505 2.797313 2.166678 4.241924 3.428611 4.559875 2.683675 4.824983 4.092643 6.811817 5.252200 6.159458 3.091594 2.528588 0.000000 5.166272 6.192524 2.176603 1.108307 2.792441 2.170076 4.242445 2.718968 4.080113 3.399951 4.845523 4.613586 6.368756 5.230259 6.400571 2.530580 3.089815 1.777506 0.000000 7.747258 8.353931 2.184891 2.811990 1.108549 4.231607 2.182566 5.259496 6.523542 4.871197 6.948503 6.264827 8.809703 2.801959 3.617249 3.101111 2.546839 2.572379 3.117977 0.000000 7.204420 8.309557 2.181506 2.813536 1.110112 4.229541 2.186939 4.821836 6.190712 5.294665 6.955127 6.610086 8.463198 2.770315 4.021546 2.536644 3.099436 3.130920 2.567746 1.776161 0.000000 8.248925 8.830600 2.823268 4.267138 2.189486 5.276587 1.107443 6.076395 7.159647 5.810307 7.555207 6.979269 9.238644 2.158393 2.678816 3.162340 2.599767 4.437033 4.786745 2.531044 3.102170 0.000000 7.686304 8.732955 2.775934 4.231506 2.173817 5.228523 1.111153 5.650959 6.803739 6.123804 7.507403 7.240686 8.852385 2.155434 3.244234 2.552728 3.096327 4.755301 4.417609 3.088801 2.537251 1.780149 0.000000 2.828959 4.498768 3.424391 2.781087 4.607387 2.204101 5.650442 1.094173 2.173061 3.460177 3.448359 3.977714 4.219415 6.887219 8.129129 2.956206 4.063453 3.784577 2.559870 5.273365 4.472566 6.083960 5.356158 0.000000 5.276644 4.683398 3.529705 2.745682 4.682336 2.172181 5.784077 3.447801 3.871544 1.095997 3.394566 2.174027 5.692673 7.032159 7.774977 4.190502 3.145840 2.453818 3.703369 4.522441 5.301633 5.570842 6.180246 4.362403 0.000000 4.499172 2.843364 5.510187 4.757878 6.901172 3.482626 7.870499 3.976554 3.444427 2.204209 2.175695 1.092925 4.229265 9.251288 10.028182 5.793912 5.072896 4.798323 5.560547 6.932443 7.473208 7.591030 8.039168 5.070578 2.526706 0.000000 2.121287 2.121416 7.608847 6.775602 9.055649 5.350853 10.033068 4.341320 3.039742 5.329658 3.038874 4.343595 1.104112 11.423994 12.552015 7.248554 7.728519 7.409323 6.911389 9.537313 9.148262 10.153273 9.734308 4.800264 6.344369 4.812648 0.000000 2.121154 2.121601 7.261244 6.785382 8.759895 5.372292 9.491679 4.358408 3.050463 5.351495 3.049487 4.360766 1.103818 10.947119 12.022375 6.752152 7.235578 7.535138 7.076749 9.353767 8.978667 9.504741 9.077167 4.817943 6.369369 4.830363 1.839953 0.000000 9.560314 10.688911 4.302442 5.340048 2.869364 6.718870 2.225392 7.293755 8.616318 7.662416 9.361405 8.969726 10.823263 1.102366 2.121881 4.489472 4.840109 5.513439 5.202662 3.192908 2.634954 3.122055 2.590059 6.888251 7.529348 9.758757 11.583747 11.205900 0.000000 11.555072 12.374640 5.955377 7.086275 4.544132 8.445387 3.549424 9.240560 10.499923 9.113105 11.033760 10.427215 12.698549 2.146614 1.095986 6.329367 6.111525 7.008069 7.194508 4.436441 4.734870 3.771733 4.165242 9.011596 8.741896 11.047972 13.526626 13.040061 2.466561 0.000000 10.707438 11.256644 5.107021 6.373959 3.982010 7.563946 2.824551 8.454175 9.593280 8.028730 9.954907 9.261457 11.711777 2.144996 1.097402 5.541222 4.949162 6.283922 6.757405 3.857509 4.592523 2.491477 3.554614 8.408385 7.598099 9.781463 12.608208 11.994413 3.111075 1.867959 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H16O2</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="-3.632612"
                                 y3="-1.655185"
                                 z3="0.072137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.555302"
                                 y3="0.42195"
                                 z3="-0.715478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.854062"
                                 y3="-0.003148"
                                 z3="0.011051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.872397"
                                 y3="0.418068"
                                 z3="1.140483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="3.321872"
                                 y3="-0.064693"
                                 z3="0.487081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.574812"
                                 y3="0.476382"
                                 z3="0.671252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="4.301582"
                                 y3="-0.475012"
                                 z3="-0.645506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.366186"
                                 y3="-0.712364"
                                 z3="0.656852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.671589"
                                 y3="-0.615427"
                                 z3="0.173174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.132771"
                                 y3="1.694332"
                                 z3="0.204512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.212634"
                                 y3="0.601936"
                                 z3="-0.288952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.465445"
                                 y3="1.781213"
                                 z3="-0.286095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.855609"
                                 y3="-1.016355"
                                 z3="-0.484555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="5.733496"
                                 y3="-0.594012"
                                 z3="-0.167525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="6.789386"
                                 y3="0.099815"
                                 z3="-0.662817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.547912"
                                 y3="-0.992487"
                                 z3="-0.385607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.763057"
                                 y3="0.711184"
                                 z3="-0.831764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.183581"
                                 y3="1.407401"
                                 z3="1.529008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.973281"
                                 y3="-0.299204"
                                 z3="1.979344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.6276"
                                 y3="0.921616"
                                 z3="0.890324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.40838"
                                 y3="-0.786191"
                                 z3="1.326311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.241147"
                                 y3="0.257639"
                                 z3="-1.473757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.967498"
                                 y3="-1.451389"
                                 z3="-1.057498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-0.966061"
                                 y3="-1.665013"
                                 z3="1.016819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.518276"
                                 y3="2.601612"
                                 z3="0.225643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.889132"
                                 y3="2.724729"
                                 z3="-0.639299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.671519"
                                 y3="-1.098965"
                                 z3="0.254721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.101096"
                                 y3="-1.492227"
                                 z3="-1.4498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="5.903395"
                                 y3="-1.305709"
                                 z3="0.656995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="7.802871"
                                 y3="-0.032112"
                                 z3="-0.267054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.668177"
                                 y3="0.820597"
                                 z3="-1.481397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a3 a17" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a4 a18" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a21" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a14" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a15 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 16 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">188.13789999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H16O2/c1-2-3-4-5-6-11-7-8-12-13(9-11)15-10-14-12/h2,7-9H,1,3-6,10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,7,5,3,4,10,12,8,13,6,11,9,2,1/CRV:1.3,2.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:31OOCCCC3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s8;s6;s2s9;s10s11;s1s2;s7;s14;s3;s3;s4;s4;s5;s5;s7;s7;s8;s10;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9308174 0.1774006 0.1704773</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= 7503 NPrTT= 38038 LenC2= 6441 LenP2D= 21228.</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= 182 RedAO= T EigKep= 5.83D-04 NBF= 182</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182</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= 173 174 174 174 174 MxSgAt= 31 MxSgA2= 31.</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">-654.255325350201</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.323214613891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067889263690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.476380923495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.153166309604</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.487103148136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010722224642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.513334182146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026231034009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.514225827102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000891644956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.514272273194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046446092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.514285772133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013498940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.514272485125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013287009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.514272029343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000455782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.514272833108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000803765</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.514272858927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000025819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.514272864248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.514272864533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.514272864571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-654.514272864579</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-654.514272865</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.511992475047e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.314592323766e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.113591173083e+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=141854155.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      120472 IEndB=      120472 NGot=   402653184 MDV=   263863182</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   263863182 LenY=   263829617</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=  16653 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=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 402652688 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=141742895.</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= 16653 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 0 Test12= 7.28D-15 1.04D-09 XBig12= 3.25D+02 9.81D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 93 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 7.28D-15 1.04D-09 XBig12= 1.23D+02 1.92D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 7.28D-15 1.04D-09 XBig12= 6.75D-01 8.90D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 7.28D-15 1.04D-09 XBig12= 5.41D-04 2.75D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">51 vectors produced by pass 4 Test12= 7.28D-15 1.04D-09 XBig12= 3.93D-08 2.11D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">6 vectors produced by pass 5 Test12= 7.28D-15 1.04D-09 XBig12= 2.81D-12 1.19D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.28D-15 1.04D-09 XBig12= 1.04D-15 2.83D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.66D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 431 with 96 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 146.92 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">214.451 16.819 130.133 12.802 -9.075 96.173</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">328.140 39.672 269.496 34.713 -31.806 162.118</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">PT1329.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-24T12:17:03.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="55">-18.80874 -18.80806 -10.01633 -9.96743 -9.96595 -9.91523 -9.91305 -9.91023 -9.90470 -9.90276 -9.89848 -9.89589 -9.89343 -9.89330 -9.88819 -1.02514 -0.94213 -0.78678 -0.73457 -0.71306 -0.68659 -0.68030 -0.64295 -0.61103 -0.57766 -0.56227 -0.54106 -0.52016 -0.49291 -0.46616 -0.46104 -0.45912 -0.44016 -0.42462 -0.40726 -0.39817 -0.39020 -0.37779 -0.37108 -0.35826 -0.34919 -0.34401 -0.33825 -0.31515 -0.31279 -0.31150 -0.31113 -0.30197 -0.29479 -0.28392 -0.28111 -0.26382 -0.22104 -0.21681 -0.17951</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="127">-0.03668 -0.02562 -0.01913 0.02764 0.05242 0.06813 0.08649 0.09621 0.09959 0.10252 0.11350 0.11817 0.12335 0.13205 0.14023 0.14632 0.15487 0.15670 0.16029 0.17244 0.17807 0.17905 0.18147 0.18967 0.20052 0.20664 0.21613 0.22151 0.23245 0.23627 0.23845 0.24451 0.24711 0.25422 0.27880 0.28204 0.29515 0.29994 0.30738 0.30990 0.31554 0.31985 0.32085 0.33963 0.34560 0.34989 0.36239 0.36832 0.37578 0.37935 0.38739 0.40215 0.40581 0.41119 0.41227 0.42906 0.43117 0.43937 0.44708 0.46372 0.48358 0.48887 0.50262 0.51643 0.51817 0.54520 0.56114 0.58073 0.59525 0.61679 0.63165 0.63968 0.66393 0.67725 0.72494 0.75510 0.76530 0.78588 0.81496 0.82715 0.82901 0.83875 0.86441 0.88799 0.92971 0.93343 0.95733 0.95965 0.98047 1.00459 1.01577 1.02403 1.03994 1.04359 1.07549 1.08475 1.10102 1.13344 1.13772 1.14776 1.16211 1.18516 1.19993 1.22000 1.24763 1.32940 1.34103 1.37172 1.41175 1.49237 1.74530 1.75176 22.29705 22.42240 22.45735 22.51641 22.55302 22.56708 22.61683 22.64747 22.67707 22.68032 22.69337 22.70025 22.77880 41.53201 41.54426</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">O O C C C C C C C C C C C C C H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.272517 -0.267461 -0.376966 -0.572309 -0.362259 0.560200 -0.459805 -0.523419 0.198154 -0.420935 0.160264 -0.332338 -0.202249 -0.033352 -0.596676 0.207803 0.212606 0.209279 0.204958 0.211398 0.193994 0.206673 0.200681 0.256393 0.236059 0.247301 0.234814 0.235266 0.212458 0.214393 0.217592</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.272517 -0.267461 0.043443 -0.158072 0.043134 0.560200 -0.052452 -0.267026 0.198154 -0.184876 0.160264 -0.085037 0.267831 0.179106 -0.164691</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-2.52385379e-02 -7.57930794e-02 4.67068740e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.14451214e+02 1.68192900e+01 1.30132518e+02 1.28023788e+01 -9.07540453e+00 9.61725308e+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">-59.0577 -6.2369 -0.7743 0.0005 0.0007 0.0008 5.7276 15.1392 32.4015</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="87">-59.0499 13.9542 32.3479 43.6105 62.2206 107.1557 116.4338 139.4956 182.6537 222.2302 277.3044 282.1060 325.4660 391.8818 411.2889 426.5931 442.5726 508.4752 592.4985 620.3932 641.7315 678.5978 717.8597 732.2086 750.4792 774.3369 783.5024 816.1002 842.0788 872.9352 886.6281 910.9015 920.4481 931.1127 940.3557 977.3378 999.0485 1009.7303 1022.0248 1048.6835 1057.7819 1065.5538 1065.7416 1086.5964 1119.0337 1132.5982 1179.3529 1183.1687 1227.8509 1240.2154 1251.7077 1268.6335 1277.8533 1286.9041 1289.1529 1294.8589 1329.3064 1346.6856 1365.0862 1397.6153 1424.3595 1439.2042 1458.6972 1464.4776 1472.6945 1476.9121 1486.8238 1487.9049 1610.5204 1630.5894 1657.4368 2953.9198 2962.2751 2969.1481 2979.2549 3003.2060 3008.4697 3016.4661 3032.9799 3051.0737 3071.0738 3084.8801 3089.8373 3135.4625 3160.4606 3179.1026 3193.5784</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">2.3543 3.9757 2.7828 3.6149 2.9625 2.6229 2.0660 2.9437 4.5121 6.1032 3.8305 2.8918 3.4777 3.3142 3.3255 2.6765 2.8211 4.7869 5.3738 2.8297 2.0162 9.4342 4.2846 1.0851 4.7224 2.8867 1.5670 1.4207 9.8446 1.4854 1.4587 2.8989 2.0875 1.3503 1.3364 5.4794 1.1542 2.0045 2.6117 3.0003 3.6559 2.4947 1.4603 1.3519 1.0363 1.3514 1.8034 1.6735 1.2714 1.3588 4.1655 1.3316 1.2034 1.1370 1.2462 1.2866 1.4094 1.5391 1.2731 4.0312 1.1795 4.7534 1.0952 1.0846 1.1403 2.1243 1.1105 1.2752 7.8372 8.3720 4.7656 1.0616 1.0606 1.0597 1.0601 1.0955 1.0533 1.0990 1.1021 1.1041 1.0794 1.1189 1.0742 1.0898 1.0928 1.0955 1.1145</array>
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="31">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="31">15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">204.11503</scalar>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 3.4E-4 -8.7E-4 -3.4E-4 0.99998 -0.00641 8.6E-4 0.00641 0.99998</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.09266 0.00851 0.00818</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.93082 0.17740 0.17048</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">672428.6</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="86">20.08 46.54 62.75 89.52 154.17 167.52 200.70 262.80 319.74 398.98 405.89 468.27 563.83 591.75 613.77 636.76 731.58 852.47 892.61 923.31 976.35 1032.84 1053.48 1079.77 1114.10 1127.28 1174.18 1211.56 1255.96 1275.66 1310.58 1324.32 1339.66 1352.96 1406.17 1437.41 1452.77 1470.46 1508.82 1521.91 1533.09 1533.36 1563.37 1610.04 1629.55 1696.82 1702.31 1766.60 1784.39 1800.93 1825.28 1838.54 1851.57 1854.80 1863.01 1912.57 1937.58 1964.05 2010.85 2049.33 2070.69 2098.74 2107.05 2118.88 2124.94 2139.21 2140.76 2317.18 2346.05 2384.68 4250.03 4262.05 4271.94 4286.48 4320.94 4328.51 4340.02 4363.78 4389.81 4418.58 4438.45 4445.58 4511.23 4547.19 4574.01 4594.84</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.256115</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.270321</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.271265</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.211931</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-654.258158</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-654.243952</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-654.243007</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-654.302342</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">169.629</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">53.648</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">124.880</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">41.845</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">32.976</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">167.852</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">47.686</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">50.059</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.349</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.983</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.680</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.595</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.980</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.088</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.597</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.972</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.386</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.606</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.944</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.320</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.608</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.936</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.159</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.615</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.914</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.811</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.630</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.863</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.301</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.648</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.807</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.941</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.678</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.715</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.550</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.681</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.707</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.521</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.710</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.625</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.283</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.759</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.488</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.993</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.775</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.446</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.922</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.788</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.412</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.870</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.802</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.377</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.819</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.864</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.231</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.637</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.950</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.048</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.463</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.980</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">0.989</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.416</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.330179e-97</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-97.481250</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-224.458873</scalar>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.210383e+21</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">20.323010</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">46.795460</scalar>
                     </list>
                     <list cmlx:templateRef="vibv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibv0">0.511040e+06</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibv0">5.708455</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibv0">13.144204</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:q.elect">0.100000e+01</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.000000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">0.000000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:q.trans">0.114622e+09</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.059268</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">18.557150</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.359160e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.555287</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">15.094107</scalar>
                     </list>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0641 -0.1926 0.1187</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.2352</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-86.9653 -87.8271 -91.4209</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.1537 3.2113 -1.2908</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.7725 0.9107 -2.6831 4.1537 3.2113 -1.2908</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-98.3954 11.5181 -4.4198 -6.7362 -33.0892 2.8821 -6.4982 -5.9924 -3.5960 -17.8623</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-7078.4031 -573.6781 -316.0898 285.4026 101.8668 -25.1642 -11.1737 25.9003 -5.2293 -1355.8249 -1307.4795 -149.0604 -32.4340 31.7810 34.1948</array>
                  </list>
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                        y3="1.755294"
                        z3="-0.214244"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.749147"
                        y3="-1.043836"
                        z3="-0.579561"/>
                  <atom elementType="C"
                        id="a14"
                        x3="5.834853"
                        y3="-0.565034"
                        z3="-0.182421"/>
                  <atom elementType="C"
                        id="a15"
                        x3="6.888097"
                        y3="0.162481"
                        z3="-0.632988"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.65345"
                        y3="-0.980349"
                        z3="-0.44479"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.858331"
                        y3="0.746813"
                        z3="-0.795177"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.261932"
                        y3="1.307637"
                        z3="1.597215"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.061895"
                        y3="-0.422651"
                        z3="1.951639"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.71262"
                        y3="0.875056"
                        z3="0.945959"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.503745"
                        y3="-0.855704"
                        z3="1.285942"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.342869"
                        y3="0.346844"
                        z3="-1.447775"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.079675"
                        y3="-1.38443"
                        z3="-1.127851"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-0.862527"
                        y3="-1.746911"
                        z3="0.904801"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.442078"
                        y3="2.559911"
                        z3="0.352474"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.809405"
                        y3="2.713849"
                        z3="-0.517185"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.568127"
                        y3="-1.172848"
                        z3="0.14961"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-4.986294"
                        y3="-1.467452"
                        z3="-1.570886"/>
                  <atom elementType="H"
                        id="a29"
                        x3="6.005828"
                        y3="-1.319917"
                        z3="0.602518"/>
                  <atom elementType="H"
                        id="a30"
                        x3="7.900525"
                        y3="0.016066"
                        z3="-0.23962"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.765714"
                        y3="0.926451"
                        z3="-1.411232"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a3 a17" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a4 a18" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a21" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a14" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a15 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">188.13789999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H16O2/c1-2-3-4-5-6-11-7-8-12-13(9-11)15-10-14-12/h2,7-9H,1,3-6,10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,7,5,3,4,10,12,8,13,6,11,9,2,1/CRV:1.3,2.3,7.3,8.3,9.3,11.3,12.3,13.3/rA:31OOCCCC3CC3C3C3C3C3CC3C3HHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s8;s6;s2s9;s10s11;s1s2;s7;s14;s3;s3;s4;s4;s5;s5;s7;s7;s8;s10;s12;s13;s13;s14;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
