<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000262070</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.35548"
                        y3="-0.59975"
                        z3="0.07834"/>
                  <atom elementType="C"
                        id="a2"
                        x3="2.73914"
                        y3="0.13431"
                        z3="0.08185"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.02109"
                        y3="-0.25206"
                        z3="0.09249"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.20349"
                        y3="-1.16279"
                        z3="-0.06247"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.87312"
                        y3="1.22267"
                        z3="0.23005"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.8307"
                        y3="-1.36774"
                        z3="-0.05871"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.48364"
                        y3="1.04304"
                        z3="0.23718"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.22138"
                        y3="0.32637"
                        z3="0.07431"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.34097"
                        y3="0.46882"
                        z3="0.22684"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.65028"
                        y3="-0.25602"
                        z3="0.16684"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.82502"
                        y3="0.35942"
                        z3="0.26493"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.87531"
                        y3="-2.01278"
                        z3="-0.17813"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.27575"
                        y3="2.2286"
                        z3="0.34221"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.39791"
                        y3="-2.35917"
                        z3="-0.16853"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.16694"
                        y3="1.90187"
                        z3="0.35345"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.5127"
                        y3="1.37748"
                        z3="0.19394"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.69969"
                        y3="-0.23467"
                        z3="0.88957"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.66351"
                        y3="-0.02448"
                        z3="-0.86889"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.17588"
                        y3="0.96837"
                        z3="1.1991"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.21306"
                        y3="1.18492"
                        z3="-0.60558"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.55382"
                        y3="-1.33911"
                        z3="0.03486"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.76896"
                        y3="-0.16654"
                        z3="0.22127"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.94415"
                        y3="1.42505"
                        z3="0.39528"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
               </bondArray>
               <formula concise="C10H12O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.1064</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/C10H12O/c1-3-8-11-10-6-4-9(2)5-7-10/h3-7H,1,8H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,10,4,5,6,7,9,2,3,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3/rA:23OC3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s1;s2;s2;s3s4;s3s5;s2;s1;s9;s10;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s11;s11;/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-30824.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=000262070.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">000262070</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">3 9 4 5 8 6 7 6 12 7 13 14 15 16 17 18 10 19 20 11 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.379 1.4612 1.4107 1.3987 1.4946 1.4118 1.3975 1.388 1.0896 1.4011 1.0893 1.0873 1.0837 1.0973 1.0992 1.0992 1.4978 1.1055 1.1055 1.3298 1.0954 1.0815 1.0802</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">3 4 4 5 1 1 6 2 2 6 2 2 7 3 3 4 3 3 5 2 2 2 16 16 17 1 1 1 10 10 19 9 9 11 10 10 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">9 5 8 8 6 7 7 6 12 12 7 13 13 4 14 14 5 15 15 16 17 18 17 18 18 10 19 20 19 20 20 11 21 21 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">117.8524 119.4174 119.6152 120.9674 112.5487 125.7466 121.7046 120.7315 119.6037 119.6648 120.9844 120.0402 118.9754 118.7068 119.4212 121.872 118.4553 121.9201 119.6247 112.6957 111.2358 111.2365 107.0101 107.0093 107.3667 103.3918 108.6102 108.6114 112.6105 112.6107 110.6253 123.0462 113.977 122.9767 122.8879 124.2568 112.8553</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="45">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="45">9 9 3 3 3 5 5 8 8 4 4 8 8 4 4 4 5 5 5 1 1 7 7 1 1 6 6 2 2 12 12 2 2 13 13 1 1 19 19 20 20 9 9 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="45">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 9 9 9 9 9 9 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="45">3 3 9 9 9 4 4 4 4 5 5 5 5 8 8 8 8 8 8 6 6 6 6 7 7 7 7 6 6 6 6 7 7 7 7 10 10 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="45">6 7 10 19 20 6 12 6 12 7 13 7 13 16 17 18 16 17 18 4 14 4 14 5 15 5 15 3 14 3 14 3 15 3 15 11 21 11 21 11 21 22 23 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="45">179.991 -0.0105 179.9962 -60.1898 60.1813 -0.0012 179.9986 179.9994 -0.0008 0.0012 -179.9983 -179.9994 0.0011 179.9856 -59.8348 59.8066 -0.0138 120.1657 -120.1928 179.9989 -0.0009 0.0004 -179.9994 -179.9988 0.0006 -0.0004 179.9989 0.0004 -179.9998 -179.9994 0.0004 -0.0004 -179.9997 179.9992 -0.0002 179.9973 -0.0023 62.9635 -117.0361 -62.9673 117.0331 -179.9998 0.0004 -0.0002 180.0</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="45">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">115</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 4095 NPrTT= 20770 LenC2= 3809 LenP2D= 13256.</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= 134 RedAO= T EigKep= 7.11D-04 NBF= 134</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134</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 4 out of a maximum of 115</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="63">0.00793 0.00837 0.00884 0.01538 0.01748 0.01969 0.01994 0.02019 0.02062 0.02089 0.02093 0.02098 0.02106 0.02150 0.03017 0.03017 0.06683 0.06962 0.07175 0.07209 0.11075 0.11879 0.13671 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16022 0.16032 0.16227 0.21739 0.22002 0.22979 0.23339 0.24066 0.24770 0.26073 0.30241 0.32596 0.33029 0.33083 0.33618 0.33765 0.33773 0.33962 0.34347 0.34855 0.34901 0.35078 0.35338 0.35702 0.35900 0.37029 0.40813 0.41573 0.43897 0.45299 0.45667 0.49483 0.51298 0.60137</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.46362737D-06.</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">0.00295785 0.00000461 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000214 0.00000014 0.00000014</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="105">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="105">2.65709 2.78188 2.68985 2.67149 2.87094 2.67915 2.67481 2.65594 2.07343 2.67622 2.07299 2.06859 2.06763 2.08618 2.09141 2.09142 2.85995 2.09884 2.09891 2.55924 2.07427 2.06901 2.07460 2.05128 2.05334 2.10727 2.12258 2.01305 2.17898 2.09116 2.12072 2.08322 2.07924 2.12608 2.08345 2.07366 2.09204 2.07003 2.12111 2.08302 2.11878 2.08138 1.94479 1.94517 1.94505 1.87848 1.87859 1.86805 1.85794 1.91436 1.91512 1.94420 1.94387 1.88833 2.17693 1.99681 2.10945 2.11469 2.13541 2.03308 3.13878 -0.00214 -3.14033 -1.03481 1.03730 0.00015 -3.14149 3.14156 -0.00008 0.00021 -3.14143 -3.14119 0.00035 3.14124 -1.04321 1.04245 -0.00055 2.09819 -2.09934 -3.14098 0.00027 -0.00001 3.14123 3.14127 0.00008 0.00037 -3.14082 -0.00025 -3.14149 3.14139 0.00015 -0.00047 3.14073 3.14117 -0.00082 -3.13980 0.00197 1.05716 -2.08425 -1.05283 2.08894 -3.14139 0.00030 0.00002 -3.14149</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="105">0.00002 -0.00029 -0.00020 0.00023 0.00016 -0.00008 -0.00029 0.00037 -0.00005 0.00007 -0.00006 -0.00010 0.00003 -0.00010 -0.00007 -0.00007 0.00003 0.00005 0.00005 0.00026 -0.00006 -0.00011 -0.00020 -0.00029 -0.00005 0.00014 -0.00009 0.00022 -0.00039 0.00017 -0.00006 0.00005 0.00000 0.00008 -0.00008 -0.00001 -0.00004 0.00009 -0.00004 -0.00010 -0.00005 0.00016 0.00007 0.00002 0.00002 -0.00004 -0.00005 -0.00003 0.00034 -0.00008 -0.00010 -0.00007 -0.00005 -0.00004 0.00019 -0.00008 -0.00011 -0.00012 -0.00001 0.00013 -0.00002 -0.00002 0.00000 0.00007 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 -0.00006 -0.00006 0.00007 0.00007 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="105">0.00018 -0.00012 -0.00012 0.00001 -0.00004 -0.00014 0.00004 -0.00003 -0.00001 -0.00014 -0.00001 -0.00001 -0.00005 -0.00003 -0.00004 -0.00004 -0.00008 0.00001 0.00001 0.00002 -0.00001 -0.00007 -0.00008 0.00017 -0.00002 0.00008 -0.00005 -0.00008 0.00011 -0.00003 0.00000 0.00007 -0.00007 0.00003 0.00000 -0.00003 0.00004 0.00008 -0.00012 -0.00001 0.00009 -0.00008 -0.00011 -0.00006 -0.00006 0.00009 0.00010 0.00005 0.00005 0.00007 0.00008 -0.00002 -0.00003 -0.00014 0.00009 0.00011 -0.00020 -0.00024 -0.00016 0.00039 -0.00001 0.00000 0.00010 0.00015 0.00006 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00005 0.00005 -0.00005 -0.00005 0.00017 0.00017 0.00000 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="105">0.00030 -0.00112 -0.00059 0.00057 0.00044 -0.00043 -0.00058 0.00077 -0.00014 -0.00008 -0.00017 -0.00026 0.00005 -0.00032 -0.00025 -0.00026 -0.00011 0.00019 0.00018 0.00050 -0.00014 -0.00039 -0.00062 -0.00135 -0.00017 0.00069 -0.00052 0.00087 -0.00151 0.00065 -0.00016 0.00039 -0.00023 0.00042 -0.00040 -0.00001 -0.00015 0.00067 -0.00052 -0.00058 -0.00027 0.00085 0.00023 -0.00001 0.00004 -0.00008 -0.00009 -0.00011 0.00168 0.00009 -0.00008 -0.00028 -0.00017 -0.00121 0.00100 -0.00012 -0.00089 -0.00125 -0.00037 0.00161 -0.00102 -0.00128 -0.00068 0.00004 -0.00143 0.00000 -0.00008 0.00014 0.00006 -0.00001 0.00021 -0.00016 0.00006 0.00001 0.00005 -0.00006 0.00016 0.00021 0.00009 -0.00004 -0.00009 0.00022 0.00017 0.00006 -0.00018 -0.00022 -0.00046 -0.00010 -0.00005 -0.00002 0.00003 0.00012 0.00035 -0.00009 0.00014 0.00148 0.00160 0.00048 0.00060 0.00233 0.00244 0.00017 0.00013 0.00005 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="105">0.00048 -0.00124 -0.00071 0.00058 0.00040 -0.00057 -0.00055 0.00074 -0.00015 -0.00022 -0.00017 -0.00027 0.00000 -0.00035 -0.00029 -0.00029 -0.00020 0.00020 0.00019 0.00052 -0.00015 -0.00047 -0.00070 -0.00117 -0.00020 0.00077 -0.00057 0.00079 -0.00140 0.00062 -0.00016 0.00046 -0.00030 0.00045 -0.00040 -0.00004 -0.00011 0.00075 -0.00064 -0.00059 -0.00017 0.00077 0.00012 -0.00007 -0.00002 0.00001 0.00001 -0.00006 0.00174 0.00016 0.00000 -0.00030 -0.00020 -0.00135 0.00109 -0.00001 -0.00108 -0.00148 -0.00052 0.00200 -0.00102 -0.00128 -0.00058 0.00018 -0.00137 0.00000 -0.00008 0.00013 0.00006 -0.00001 0.00021 -0.00014 0.00007 0.00002 0.00007 -0.00006 0.00017 0.00021 0.00008 -0.00003 -0.00009 0.00021 0.00016 0.00005 -0.00017 -0.00022 -0.00044 -0.00010 -0.00005 -0.00002 0.00003 0.00012 0.00033 -0.00009 0.00012 0.00153 0.00165 0.00043 0.00055 0.00249 0.00261 0.00018 0.00014 0.00005 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="105">2.65758 2.78064 2.68913 2.67207 2.87135 2.67857 2.67426 2.65668 2.07328 2.67600 2.07282 2.06832 2.06763 2.08583 2.09112 2.09113 2.85975 2.09904 2.09910 2.55975 2.07412 2.06855 2.07391 2.05011 2.05314 2.10804 2.12201 2.01383 2.17758 2.09177 2.12056 2.08368 2.07894 2.12653 2.08304 2.07362 2.09193 2.07078 2.12047 2.08243 2.11861 2.08215 1.94491 1.94510 1.94503 1.87849 1.87861 1.86799 1.85968 1.91452 1.91512 1.94390 1.94367 1.88698 2.17802 1.99681 2.10836 2.11321 2.13489 2.03508 3.13776 -0.00342 -3.14091 -1.03462 1.03593 0.00015 -3.14157 -3.14149 -0.00003 0.00020 -3.14122 -3.14134 0.00042 3.14126 -1.04314 1.04238 -0.00038 2.09840 -2.09926 -3.14101 0.00018 0.00020 3.14139 3.14132 -0.00009 0.00015 -3.14126 -0.00035 -3.14153 3.14137 0.00018 -0.00035 3.14106 3.14107 -0.00070 -3.13827 0.00362 1.05759 -2.08370 -1.05034 2.09155 -3.14121 0.00043 0.00006 -3.14148</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">0.000388 0.000110 0.008504 0.002959</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">-2.681780e-06</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="23">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="23">1 1 2 2 2 3 3 4 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="23">3 9 4 5 8 6 7 6 12 7 13 14 15 16 17 18 10 19 20 11 21 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="23">1.4061 1.4721 1.4234 1.4137 1.5192 1.4177 1.4154 1.4055 1.0972 1.4162 1.097 1.0946 1.0941 1.104 1.1067 1.1067 1.5134 1.1107 1.1107 1.3543 1.0977 1.0949 1.0978</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="23">-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0004|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">3 4 4 5 1 1 6 2 2 6 2 2 7 3 3 4 3 3 5 2 2 2 16 16 17 1 1 1 10 10 19 9 9 11 10 10 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">9 5 8 8 6 7 7 6 12 12 7 13 13 4 14 14 5 15 15 16 17 18 17 18 18 10 19 20 19 20 20 11 21 21 22 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">117.5298 117.6476 120.7376 121.6147 115.3392 124.8462 119.8145 121.5085 119.3599 119.1316 121.8155 119.3726 118.8119 119.8653 118.6039 121.5308 119.3485 121.3972 119.2543 111.4283 111.45 111.4429 107.6291 107.6354 107.0315 106.452 109.6846 109.7283 111.3942 111.3756 108.1933 124.7287 114.409 120.8623 121.1629 122.3502 116.4869</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0004|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-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 =    0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">9 9 3 3 3 5 5 8 8 4 4 8 8 4 4 4 5 5 5 1 1 7 7 1 1 6 6 2 2 12 12 2 2 13 13 1 1 19 19 20 20 9 9 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 9 9 9 9 9 9 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">3 3 9 9 9 4 4 4 4 5 5 5 5 8 8 8 8 8 8 6 6 6 6 7 7 7 7 6 6 6 6 7 7 7 7 10 10 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="44">6 7 10 19 20 6 12 6 12 7 13 7 13 16 17 18 16 17 18 4 14 4 14 5 15 5 15 3 14 3 14 3 15 3 15 11 21 11 21 11 21 22 23 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="44">179.8391 -0.1227 -179.9277 -59.29 59.4327 0.0088 -179.994 -180.0019 -0.0047 0.0122 -179.9906 -179.977 0.0202 179.9798 -59.7715 59.7278 -0.0313 120.2174 -120.2833 -179.9648 0.0154 -0.0008 179.9793 179.9814 0.0043 0.0211 -179.9559 -0.0144 -179.994 179.9883 0.0088 -0.0272 179.9504 179.9756 -0.0469 -179.8971 0.1131 60.571 -119.4189 -60.3226 119.6875 -179.9883 0.017 0.0009</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-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 =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.355475"
                                 y3="-0.599746"
                                 z3="0.078335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.739141"
                                 y3="0.134308"
                                 z3="0.081852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.021089"
                                 y3="-0.252055"
                                 z3="0.092486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.203487"
                                 y3="-1.162789"
                                 z3="-0.062466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.873122"
                                 y3="1.222667"
                                 z3="0.230047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.830704"
                                 y3="-1.367738"
                                 z3="-0.058705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.483638"
                                 y3="1.043037"
                                 z3="0.237184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.221376"
                                 y3="0.326369"
                                 z3="0.074305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.34097"
                                 y3="0.468817"
                                 z3="0.226841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.650283"
                                 y3="-0.256018"
                                 z3="0.166842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.825019"
                                 y3="0.359417"
                                 z3="0.264932">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.875312"
                                 y3="-2.012776"
                                 z3="-0.178133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.275747"
                                 y3="2.228596"
                                 z3="0.342205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.397914"
                                 y3="-2.359166"
                                 z3="-0.168528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.166938"
                                 y3="1.90187"
                                 z3="0.353445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.512703"
                                 y3="1.377483"
                                 z3="0.19394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.699688"
                                 y3="-0.234669"
                                 z3="0.889567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.663512"
                                 y3="-0.024483"
                                 z3="-0.868889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.175883"
                                 y3="0.968366"
                                 z3="1.199101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.213062"
                                 y3="1.184917"
                                 z3="-0.605581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.553823"
                                 y3="-1.339113"
                                 z3="0.034863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.768955"
                                 y3="-0.166539"
                                 z3="0.221273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.944148"
                                 y3="1.425048"
                                 z3="0.395283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                        </bondArray>
                        <formula concise="C10H12O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">136.1064</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12O/c1-3-8-11-10-6-4-9(2)5-7-10/h3-7H,1,8H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,10,4,5,6,7,9,2,3,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3/rA:23OC3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s1;s2;s2;s3s4;s3s5;s2;s1;s9;s10;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.4346176 0.4542788 0.4142602</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                            delimiter="|"
                            dictRef="x:label"
                            size="134">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S|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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="134">1.13230 0.85935 0.94340 0.90245 0.98901 1.14688 1.31135 0.17761 0.34268 0.47511 1.17435 0.81407 0.75674 0.35735 0.90657 0.91491 0.78160 -0.12348 -0.24548 0.20301 1.17441 0.81402 0.77832 0.27506 0.77713 0.96017 0.81941 -0.06128 -0.09134 0.19357 1.17437 0.81405 0.75284 0.52850 0.93167 0.92838 0.76756 0.09630 0.09548 0.24570 1.17437 0.81401 0.75105 0.54730 0.91928 0.93498 0.77045 0.11359 0.16421 0.24707 1.17432 0.81407 0.75030 0.53673 0.92759 0.92803 0.78547 0.05724 0.17486 0.24380 1.17427 0.81413 0.74715 0.50107 0.93424 0.91504 0.81177 0.06926 0.10868 0.28541 1.17416 0.81430 0.72452 0.72124 0.88661 0.93468 0.92712 0.14971 0.25980 0.22962 1.17437 0.81413 0.75092 0.63547 0.81510 0.82637 0.96912 0.06316 0.08598 0.18945 1.17446 0.81407 0.76555 0.44520 0.91198 0.93341 0.74719 -0.01906 0.10862 0.22276 1.17438 0.81429 0.75347 0.56077 0.94666 0.93659 0.76154 0.14120 0.20236 0.27623 0.51958 0.24547 0.52012 0.24677 0.51529 0.23074 0.52100 0.23049 0.51446 0.26178 0.51149 0.26010 0.51149 0.26011 0.51317 0.26279 0.51317 0.26279 0.51017 0.23407 0.51867 0.25408 0.52026 0.26056</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0693 1.2702 0.1539</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.2813</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-57.1601 -60.0331 -70.3980</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.0654 -0.6533 1.4858</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.3703 2.4973 -7.8676 -3.0654 -0.6533 1.4858</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-6.2192 -4.8295 -26.3738 -0.5892 1.6791 -6.5713 1.9096 -0.8145 -7.6318 -0.7624</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2930.0555 -345.1146 -102.3075 -2.7466 23.1242 8.2337 -11.1667 34.7363 -20.3777 -544.2152 -585.7722 -86.9363 5.1950 10.5812 -1.3712</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.386527"
                                 y3="-0.673823"
                                 z3="0.067429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.793706"
                                 y3="0.136678"
                                 z3="0.080977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.023471"
                                 y3="-0.328951"
                                 z3="0.081063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.263565"
                                 y3="-1.176183"
                                 z3="-0.065411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.876114"
                                 y3="1.202218"
                                 z3="0.226482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.878202"
                                 y3="-1.413026"
                                 z3="-0.066461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.476363"
                                 y3="0.987047"
                                 z3="0.228749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.294504"
                                 y3="0.372665"
                                 z3="0.079699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.365423"
                                 y3="0.414915"
                                 z3="0.220761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.734042"
                                 y3="-0.22929"
                                 z3="0.172553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.906282"
                                 y3="0.440766"
                                 z3="0.277343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.950489"
                                 y3="-2.024017"
                                 z3="-0.18023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.253852"
                                 y3="2.225706"
                                 z3="0.341149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.470111"
                                 y3="-2.422518"
                                 z3="-0.178915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.195911"
                                 y3="1.842416"
                                 z3="0.345102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.534549"
                                 y3="1.443192"
                                 z3="0.202474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.791573"
                                 y3="-0.178583"
                                 z3="0.900607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.756876"
                                 y3="0.031709"
                                 z3="-0.866251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.196843"
                                 y3="0.936282"
                                 z3="1.186848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.236436"
                                 y3="1.153271"
                                 z3="-0.598895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.718096"
                                 y3="-1.319049"
                                 z3="0.042105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.865449"
                                 y3="-0.085487"
                                 z3="0.23481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.950724"
                                 y3="1.529865"
                                 z3="0.408214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                        </bondArray>
                        <formula concise="C10H12O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">136.1064</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12O/c1-3-8-11-10-6-4-9(2)5-7-10/h3-7H,1,8H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,10,4,5,6,7,9,2,3,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3/rA:23OC3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s1;s2;s2;s3s4;s3s5;s2;s1;s9;s10;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 4.258103 0.000000 1.406073 2.855398 0.000000 3.686893 1.423405 2.443315 0.000000 3.766915 1.413691 2.444187 2.427366 0.000000 2.386073 2.468295 1.417744 1.405463 2.814453 0.000000 2.500974 2.472862 1.415449 2.821380 1.416195 2.451321 0.000000 5.776625 1.519239 4.374606 2.558262 2.560920 3.857613 3.870127 0.000000 1.472107 5.168518 2.461217 4.903164 4.313991 3.734296 2.898818 6.661555 0.000000 2.391546 6.538641 3.713036 6.076555 5.790162 4.767720 4.382938 8.051617 1.513421 0.000000 3.697979 7.708492 4.947002 7.357901 6.825195 6.083995 5.410513 9.203161 2.541620 1.354290 0.000000 4.549073 2.182066 3.433069 1.097211 3.424658 2.163476 3.918554 2.760077 5.862432 6.930257 8.247022 0.000000 4.662032 2.173285 3.432217 3.426110 1.096979 3.911385 2.169419 2.768822 4.962979 6.473817 7.379539 4.337889 0.000000 2.562367 3.466428 2.166618 2.186941 3.908951 1.094649 3.433855 4.744040 4.031256 4.754859 6.108369 2.512186 5.005815 0.000000 2.797522 3.452117 2.194148 3.915288 2.171914 3.452681 1.094142 4.732276 2.600001 4.103671 4.914958 5.012495 2.479569 4.348315 0.000000 6.289605 2.179971 4.891910 3.477105 2.669442 4.647493 4.083826 1.103958 6.976196 8.436095 9.494196 3.831090 2.415189 5.622173 4.749418 0.000000 6.253668 2.182351 4.886606 2.884306 3.295596 4.215869 4.520080 1.106726 7.213670 8.556796 9.737579 2.821954 3.540286 4.987549 5.409992 1.784266 0.000000 6.253873 2.182268 4.886635 2.883912 3.295898 4.215571 4.520452 1.106734 7.214956 8.558208 9.739186 2.821288 3.540701 4.987185 5.410742 1.784345 1.779667 0.000000 2.121827 5.173770 2.747202 5.091748 4.193090 4.067669 2.840169 6.609163 1.110660 2.179526 2.900654 6.093217 4.710255 4.501054 2.352306 6.821847 7.082571 7.306687 0.000000 2.122406 5.176680 2.748915 5.095190 4.194843 4.070667 2.841109 6.612338 1.110695 2.179320 2.898886 6.097099 4.711314 4.504225 2.351551 6.824403 7.308573 7.087720 1.799314 0.000000 2.419333 6.672647 3.825188 5.984332 6.138890 4.598540 4.790240 8.189327 2.206416 1.097654 2.136369 6.709429 6.951178 4.336770 4.742621 8.704128 8.628566 8.629878 2.951468 2.952722 0.000000 4.520498 8.663370 5.849069 8.207351 7.847933 6.879676 6.431869 10.171460 3.535644 2.137159 1.094875 9.036089 8.442509 6.765516 5.989377 10.511796 10.678205 10.679880 3.925437 3.924197 2.483935 0.000000 4.204269 7.875548 5.276367 7.719649 6.837112 6.546931 5.457118 9.323159 2.821708 2.151855 1.097833 8.683635 7.238412 6.734353 4.765493 9.487900 9.903212 9.904859 2.922751 2.919496 3.125655 1.864444 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.3302389 0.4385032 0.4002168</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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 4095 NPrTT= 20770 LenC2= 3793 LenP2D= 13164.</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= 134 RedAO= T EigKep= 7.51D-04 NBF= 134</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134</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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23.</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">-462.609116291662</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.683494443085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074378151423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.797991211739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114496768654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.803779887670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005788675930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.818568377991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014788490321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.818968209657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000399831666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.818979532158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011322500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.818988371350</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008839193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.819030562706</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042191356</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.819030608109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.819030687100</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.819030728195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.819030731289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.819030731398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.819030731382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.819030731404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-462.819030731</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">4.609574711781e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.185743115527e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.075603797886e+02</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=42214727.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74072 IEndB=       74072 NGot=   402653184 MDV=   361668578</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   361668578 LenY=   361650181</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=   9045 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.72544051e-02 4.99716073e-01 6.05668057e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009980622 -0.002996087 -0.000148540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006703662 0.002150878 0.000143343</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000489784 -0.013017700 -0.001619822</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003914844 -0.003313333 -0.000451789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001487897 0.003909255 0.000450037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000385414 0.001099139 0.000120065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003413262 0.003973329 0.000543084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010826479 0.001657254 0.000000734</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006308812 -0.007846031 -0.001052232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011735696 -0.004346135 -0.000761421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024394982 0.003934524 0.000970102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003511871 -0.003454920 -0.000487986</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002743880 0.003879051 0.000393806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003129815 -0.003191962 -0.000320497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004960714 0.005044208 0.000709455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000070582 0.004541347 0.000516372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003187182 -0.002976853 0.002925267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003044519 -0.002191515 -0.003681011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001692007 0.004673743 0.000990106</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001719931 0.004817185 0.000211555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001746629 -0.000626613 -0.000026957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006887689 -0.008584265 -0.000887834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003656194 0.012865502 0.001464163</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.024394982</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.005312356</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">-462.824930092912</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.824963374011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033281099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.824961459551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001914459</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.824964086300</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002626748</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.824992282455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000028196155</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.824992354253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000071798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.824992351590</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000002663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.824992398441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.824992402030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.824992402115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.824992402112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-462.824992402</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">4.604005828601e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.170140050354e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.000781340711e+02</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=42214727.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74072 IEndB=       74072 NGot=   402653184 MDV=   361668578</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   361668578 LenY=   361650181</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=   9045 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="134">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</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">4.604005828601D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT373.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Mar  7 23:36:17 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.280141 0.460365 0.360535 -0.334854 -0.436315 -0.392426 -0.361026 -0.821751 -0.324093 -0.104181 -0.567506 0.234953 0.233109 0.253972 0.248510 0.223762 0.228412 0.228409 0.224044 0.224038 0.255758 0.227250 0.219174</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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               <property>
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               <property>
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                            dictRef="x:d"
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                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.624E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.823E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">4.5073754,1.6993748,-6.2067502,-2.1995525,-0.4816104,1.1262014</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H12O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0330707 0.5222685 0.0641257</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.38652664"
                        y3="-0.67382328"
                        z3="0.06742947">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000194528 0.000366408 0.000014437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000006518 -0.000460950 -0.000051375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000439303 0.000044447 0.000015121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000463410 0.000214332 0.000018655</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000099112 0.000092922 0.000021199</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000531622 -0.000066844 -0.000003800</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000312057 -0.000034077 -0.000000680</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000118880 0.000144196 0.000006481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000253564 -0.000647399 -0.000068776</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000138306 0.000103738 0.000009393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000496734 0.000311621 0.000034102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000049740 0.000024885 0.000001298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000010289 -0.000068858 -0.000009508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000097198 0.000068051 0.000002967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000096662 -0.000039906 -0.000015390</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000032677 -0.000102788 -0.000012960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000008981 0.000048508 -0.000059447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000004859 0.000038042 0.000069740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000006652 0.000073330 0.000012819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000021705 0.000087554 0.000022556</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000013237 0.000053535 0.000023382</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000153275 -0.000058420 -0.000005633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000078793 -0.000192326 -0.000024581</array>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a2"
                        x3="2.7937063"
                        y3="0.13667813"
                        z3="0.08097666"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.02347137"
                        y3="-0.32895108"
                        z3="0.08106294"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.26356475"
                        y3="-1.1761826"
                        z3="-0.06541058"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.87611397"
                        y3="1.20221763"
                        z3="0.22648186"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.8782016"
                        y3="-1.41302644"
                        z3="-0.06646142"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.47636253"
                        y3="0.98704679"
                        z3="0.228749"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.29450423"
                        y3="0.37266538"
                        z3="0.07969881"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.36542329"
                        y3="0.41491497"
                        z3="0.22076068"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.73404226"
                        y3="-0.22929011"
                        z3="0.17255276"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.90628212"
                        y3="0.44076614"
                        z3="0.2773427"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.95048885"
                        y3="-2.0240167"
                        z3="-0.18023007"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.25385168"
                        y3="2.22570578"
                        z3="0.34114898"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.47011139"
                        y3="-2.42251798"
                        z3="-0.17891456"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.19591084"
                        y3="1.84241598"
                        z3="0.3451022"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.5345491"
                        y3="1.44319223"
                        z3="0.20247378"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.7915732"
                        y3="-0.17858259"
                        z3="0.90060659"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.75687562"
                        y3="0.03170914"
                        z3="-0.86625145"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.19684304"
                        y3="0.93628174"
                        z3="1.18684762"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.23643551"
                        y3="1.153271"
                        z3="-0.59889541"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.71809596"
                        y3="-1.319049"
                        z3="0.04210506"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.86544876"
                        y3="-0.08548696"
                        z3="0.23480967"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.95072445"
                        y3="1.52986485"
                        z3="0.40821371"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.1064</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12O/c1-3-8-11-10-6-4-9(2)5-7-10/h3-7H,1,8H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,10,4,5,6,7,9,2,3,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3/rA:23OC3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s1;s2;s2;s3s4;s3s5;s2;s1;s9;s10;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s11;s11;/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-KIMIK2028</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000262070</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">7-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H12O)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.38653"
                        y3="-0.67382"
                        z3="0.06743"/>
                  <atom elementType="C"
                        id="a2"
                        x3="2.79371"
                        y3="0.13668"
                        z3="0.08098"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.02347"
                        y3="-0.32895"
                        z3="0.08106"/>
                  <atom elementType="C"
                        id="a4"
                        x3="2.26357"
                        y3="-1.17618"
                        z3="-0.06541"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.87611"
                        y3="1.20222"
                        z3="0.22648"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.8782"
                        y3="-1.41303"
                        z3="-0.06646"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.47636"
                        y3="0.98705"
                        z3="0.22875"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.2945"
                        y3="0.37267"
                        z3="0.0797"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.36542"
                        y3="0.41492"
                        z3="0.22076"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.73404"
                        y3="-0.22929"
                        z3="0.17255"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-4.90628"
                        y3="0.44077"
                        z3="0.27734"/>
                  <atom elementType="H"
                        id="a12"
                        x3="2.95049"
                        y3="-2.02402"
                        z3="-0.18023"/>
                  <atom elementType="H"
                        id="a13"
                        x3="2.25385"
                        y3="2.22571"
                        z3="0.34115"/>
                  <atom elementType="H"
                        id="a14"
                        x3="0.47011"
                        y3="-2.42252"
                        z3="-0.17892"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-0.19591"
                        y3="1.84242"
                        z3="0.3451"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.53455"
                        y3="1.44319"
                        z3="0.20247"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.79157"
                        y3="-0.17858"
                        z3="0.90061"/>
                  <atom elementType="H"
                        id="a18"
                        x3="4.75688"
                        y3="0.03171"
                        z3="-0.86625"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.19684"
                        y3="0.93628"
                        z3="1.18685"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.23644"
                        y3="1.15327"
                        z3="-0.5989"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-3.7181"
                        y3="-1.31905"
                        z3="0.04211"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-5.86545"
                        y3="-0.08549"
                        z3="0.23481"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.95072"
                        y3="1.52987"
                        z3="0.40821"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
               </bondArray>
               <formula concise="C10H12O"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.1064</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/C10H12O/c1-3-8-11-10-6-4-9(2)5-7-10/h3-7H,1,8H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,10,4,5,6,7,9,2,3,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3/rA:23OC3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s1;s2;s2;s3s4;s3s5;s2;s1;s9;s10;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s11;s11;/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-21586.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=000262070-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000262070</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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">0.000631 0.000179 0.005038 0.002653</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.450506e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">546.8363415748</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">134</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">134</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">40</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.386527"
                                 y3="-0.673823"
                                 z3="0.067429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.793706"
                                 y3="0.136678"
                                 z3="0.080977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.023471"
                                 y3="-0.328951"
                                 z3="0.081063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.263565"
                                 y3="-1.176183"
                                 z3="-0.065411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.876114"
                                 y3="1.202218"
                                 z3="0.226482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.878202"
                                 y3="-1.413026"
                                 z3="-0.066461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.476363"
                                 y3="0.987047"
                                 z3="0.228749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.294504"
                                 y3="0.372665"
                                 z3="0.079699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.365423"
                                 y3="0.414915"
                                 z3="0.220761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.734042"
                                 y3="-0.22929"
                                 z3="0.172553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-4.906282"
                                 y3="0.440766"
                                 z3="0.277343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="2.950489"
                                 y3="-2.024017"
                                 z3="-0.18023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="2.253852"
                                 y3="2.225706"
                                 z3="0.341149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="0.470111"
                                 y3="-2.422518"
                                 z3="-0.178915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-0.195911"
                                 y3="1.842416"
                                 z3="0.345102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.534549"
                                 y3="1.443192"
                                 z3="0.202474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.791573"
                                 y3="-0.178583"
                                 z3="0.900607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="4.756876"
                                 y3="0.031709"
                                 z3="-0.866251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.196843"
                                 y3="0.936282"
                                 z3="1.186848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.236436"
                                 y3="1.153271"
                                 z3="-0.598895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.718096"
                                 y3="-1.319049"
                                 z3="0.042105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-5.865449"
                                 y3="-0.085487"
                                 z3="0.23481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.950724"
                                 y3="1.529865"
                                 z3="0.408214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                        </bondArray>
                        <formula concise="C10H12O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">136.1064</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12O/c1-3-8-11-10-6-4-9(2)5-7-10/h3-7H,1,8H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,10,4,5,6,7,9,2,3,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3/rA:23OC3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s1;s2;s2;s3s4;s3s5;s2;s1;s9;s10;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 4.258103 0.000000 1.406074 2.855398 0.000000 3.686893 1.423405 2.443315 0.000000 3.766916 1.413691 2.444187 2.427367 0.000000 2.386073 2.468294 1.417743 1.405463 2.814453 0.000000 2.500974 2.472861 1.415449 2.821380 1.416194 2.451321 0.000000 5.776625 1.519239 4.374606 2.558261 2.560920 3.857613 3.870127 0.000000 1.472107 5.168517 2.461217 4.903164 4.313991 3.734296 2.898818 6.661555 0.000000 2.391545 6.538640 3.713036 6.076555 5.790162 4.767720 4.382938 8.051616 1.513421 0.000000 3.697979 7.708492 4.947002 7.357901 6.825195 6.083995 5.410513 9.203161 2.541620 1.354290 0.000000 4.549073 2.182066 3.433069 1.097210 3.424659 2.163476 3.918555 2.760077 5.862432 6.930257 8.247022 0.000000 4.662033 2.173285 3.432218 3.426111 1.096979 3.911385 2.169419 2.768822 4.962979 6.473817 7.379539 4.337889 0.000000 2.562367 3.466428 2.166618 2.186941 3.908952 1.094650 3.433855 4.744040 4.031255 4.754859 6.108369 2.512186 5.005815 0.000000 2.797522 3.452117 2.194148 3.915288 2.171914 3.452681 1.094142 4.732276 2.600000 4.103670 4.914958 5.012495 2.479570 4.348315 0.000000 6.289605 2.179971 4.891909 3.477105 2.669442 4.647492 4.083826 1.103958 6.976195 8.436094 9.494196 3.831089 2.415189 5.622173 4.749418 0.000000 6.253668 2.182351 4.886605 2.884306 3.295597 4.215868 4.520080 1.106726 7.213669 8.556795 9.737579 2.821954 3.540286 4.987549 5.409993 1.784266 0.000000 6.253874 2.182269 4.886635 2.883912 3.295898 4.215571 4.520452 1.106734 7.214956 8.558208 9.739187 2.821288 3.540701 4.987185 5.410743 1.784345 1.779667 0.000000 2.121827 5.173770 2.747202 5.091748 4.193090 4.067669 2.840169 6.609162 1.110661 2.179526 2.900654 6.093217 4.710256 4.501054 2.352306 6.821846 7.082571 7.306687 0.000000 2.122406 5.176680 2.748916 5.095191 4.194843 4.070668 2.841110 6.612338 1.110695 2.179319 2.898885 6.097100 4.711315 4.504225 2.351551 6.824404 7.308574 7.087721 1.799314 0.000000 2.419333 6.672647 3.825188 5.984333 6.138890 4.598540 4.790240 8.189326 2.206416 1.097655 2.136369 6.709429 6.951178 4.336770 4.742621 8.704128 8.628566 8.629879 2.951468 2.952721 0.000000 4.520498 8.663370 5.849070 8.207352 7.847933 6.879677 6.431870 10.171460 3.535644 2.137160 1.094876 9.036090 8.442510 6.765516 5.989377 10.511796 10.678205 10.679881 3.925437 3.924197 2.483935 0.000000 4.204269 7.875548 5.276367 7.719649 6.837112 6.546931 5.457118 9.323158 2.821708 2.151854 1.097834 8.683635 7.238412 6.734353 4.765492 9.487900 9.903211 9.904859 2.922751 2.919495 3.125655 1.864444 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H12O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.364501"
                                 y3="0.692888"
                                 z3="-0.002131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="-2.80744"
                                 y3="-0.15937"
                                 z3="0.000414">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.005032"
                                 y3="0.333881"
                                 z3="-0.00175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.291737"
                                 y3="1.16733"
                                 z3="0.000598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.877915"
                                 y3="-1.224502"
                                 z3="-0.000845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.908779"
                                 y3="1.41783"
                                 z3="-0.000614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.480317"
                                 y3="-0.995755"
                                 z3="-0.00164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.30586"
                                 y3="-0.410013"
                                 z3="0.001781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.355679"
                                 y3="-0.395532"
                                 z3="0.000361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.717425"
                                 y3="0.264838"
                                 z3="0.001195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.897295"
                                 y3="-0.399999"
                                 z3="0.001404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.988146"
                                 y3="2.0152"
                                 z3="0.001665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-2.244395"
                                 y3="-2.258453"
                                 z3="-0.001176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.511788"
                                 y3="2.437956"
                                 z3="-0.000375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.201543"
                                 y3="-1.85145"
                                 z3="-0.001782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-4.534109"
                                 y3="-1.490117"
                                 z3="0.001077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.789697"
                                 y3="0.03423"
                                 z3="0.892507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.791472"
                                 y3="0.035888"
                                 z3="-0.887158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.212475"
                                 y3="-1.029882"
                                 z3="0.900727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.215243"
                                 y3="-1.032574"
                                 z3="-0.898582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.689424"
                                 y3="1.362136"
                                 z3="0.001817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.850822"
                                 y3="0.138089"
                                 z3="0.002211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.953788"
                                 y3="-1.496378"
                                 z3="0.000697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                        </bondArray>
                        <formula concise="C10H12O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">136.1064</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H12O/c1-3-8-11-10-6-4-9(2)5-7-10/h3-7H,1,8H2,2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,10,4,5,6,7,9,2,3,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3/rA:23OC3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s1;s2;s2;s3s4;s3s5;s2;s1;s9;s10;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">4.3302387 0.4385032 0.4002168</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= 4095 NPrTT= 20770 LenC2= 3793 LenP2D= 13164.</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= 134 RedAO= T EigKep= 7.51D-04 NBF= 134</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134</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= 132 132 132 132 132 MxSgAt= 23 MxSgA2= 23.</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">-462.631185668043</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.698267740352</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067082072309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.803202157746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104934417394</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.658018093135</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.145184064611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.808698437774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.150680344638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.824962924894</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016264487120</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.825008968460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046043566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.825014444366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005475906</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.824990405963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000024038403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.824990146293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000259669</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.824990589168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000442874</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.824990602251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.824990612175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.824990612437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.824990612455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-462.824990612449</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-462.824990612</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">4.604005441854e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.170139839578e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.000779632055e+02</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=42214951.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       74296 IEndB=       74296 NGot=   939524096 MDV=   898539266</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   898539266 LenY=   898520869</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=   9045 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 939523728 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=42147506.</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= 9045 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 5.22D-15 1.39D-09 XBig12= 2.92D+02 1.02D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 5.22D-15 1.39D-09 XBig12= 8.95D+01 2.33D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 5.22D-15 1.39D-09 XBig12= 4.21D-01 6.94D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 5.22D-15 1.39D-09 XBig12= 1.65D-04 1.92D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">40 vectors produced by pass 4 Test12= 5.22D-15 1.39D-09 XBig12= 1.18D-08 1.36D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 5.22D-15 1.39D-09 XBig12= 1.16D-12 1.91D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.22D-15 1.39D-09 XBig12= 5.25D-16 2.74D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.79D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 323 with 72 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 111.21 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">173.989 -5.597 105.576 -0.032 0.018 54.064</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">280.243 -11.481 214.892 -0.098 0.037 80.605</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">PT676.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Wed Mar  7 23:40:01 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-18.78872 -9.95982 -9.95905 -9.91369 -9.90746 -9.90319 -9.90215 -9.90083 -9.89953 -9.89907 -9.88873 -0.96499 -0.77341 -0.72415 -0.68898 -0.67401 -0.63515 -0.59820 -0.55089 -0.51964 -0.50988 -0.47790 -0.42827 -0.42058 -0.41460 -0.40191 -0.39097 -0.37188 -0.36830 -0.36645 -0.34111 -0.32991 -0.31878 -0.31173 -0.30308 -0.27855 -0.26879 -0.23152 -0.22253 -0.18524</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="94">-0.03801 -0.03180 -0.01850 0.04764 0.08725 0.09573 0.10330 0.10812 0.12524 0.12970 0.14442 0.15372 0.15707 0.16081 0.17223 0.17695 0.18491 0.19111 0.19302 0.20710 0.21151 0.23859 0.25097 0.26579 0.27285 0.27849 0.29402 0.29813 0.31054 0.31679 0.33038 0.33362 0.34755 0.34766 0.35656 0.36460 0.38079 0.38180 0.39416 0.39767 0.40336 0.41511 0.43365 0.43497 0.44945 0.45190 0.46046 0.50656 0.51087 0.53679 0.54302 0.57724 0.62590 0.63483 0.66185 0.66479 0.72800 0.75781 0.80605 0.81613 0.85851 0.89620 0.90839 0.92641 0.92888 0.97368 0.98362 1.02093 1.04252 1.06355 1.07719 1.08213 1.10939 1.13490 1.16298 1.18347 1.19083 1.27293 1.28128 1.33700 1.34430 1.47407 1.80620 22.29117 22.39858 22.53292 22.56137 22.57750 22.61439 22.65821 22.68193 22.70408 22.78452 41.56810</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">O C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">-0.287358 0.440331 0.349374 -0.329659 -0.421700 -0.378639 -0.343058 -0.808825 -0.316541 -0.108422 -0.552543 0.229353 0.226367 0.247217 0.241270 0.222258 0.228388 0.228367 0.223908 0.223841 0.248835 0.223838 0.213395</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">-0.287358 0.440331 0.349374 -0.100306 -0.195333 -0.131422 -0.101788 -0.129811 0.131208 0.140413 -0.115310</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">-2.71030032e-02 -5.26529957e-01 2.09965443e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.73989242e+02 -5.59665981e+00 1.05576433e+02 -3.22749738e-02 1.76411726e-02 5.40639232e+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">-94.9366 -13.8527 -6.5161 -0.0009 -0.0007 0.0001 14.9765 44.0198 50.1384</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="63">-94.8964 43.9793 50.0551 97.9287 121.4953 150.1676 265.3641 292.3751 328.6744 355.5291 413.6147 485.5712 506.9119 524.8355 558.1750 633.9674 710.2263 737.4081 806.2062 818.7084 827.8937 907.5046 927.5810 935.3331 962.2754 981.5631 985.0934 1000.5139 1004.9625 1016.1382 1047.1643 1120.4579 1137.5671 1180.4869 1185.4969 1218.2046 1226.4744 1275.8286 1305.1927 1331.0482 1373.1375 1397.5603 1415.1376 1429.5548 1465.1103 1470.0888 1476.4782 1503.0293 1585.4451 1627.3340 1663.9460 2937.0568 2971.8464 2990.4172 3048.4213 3078.8170 3089.7322 3120.7270 3123.3262 3130.0236 3158.1609 3162.2521 3199.6637</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">1.9672 2.5480 1.2488 3.7317 1.9539 4.2195 3.1511 4.4202 4.2029 2.7847 2.9268 3.4951 2.4437 5.7533 1.3813 6.7760 2.9867 4.9551 1.4206 5.9783 1.3641 1.8758 1.3217 1.3196 1.3457 1.5316 1.0934 4.0166 2.6501 1.6098 1.5272 1.2711 2.0659 1.2480 1.0616 2.1019 5.4506 1.2926 1.2915 1.3244 4.4794 1.2470 3.5181 1.2084 1.1121 1.0457 1.0993 2.5166 6.4638 6.4165 4.9360 1.0549 1.0371 1.1057 1.0977 1.0984 1.0619 1.0893 1.0889 1.0940 1.0941 1.0955 1.1134</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0104 0.0029 0.0018 0.0211 0.0170 0.0561 0.1307 0.2226 0.2675 0.2074 0.2950 0.4855 0.3700 0.9337 0.2536 1.6046 0.8876 1.5875 0.5440 2.3610 0.5509 0.9102 0.6700 0.6802 0.7342 0.8695 0.6251 2.3689 1.5769 0.9793 0.9867 0.9402 1.5751 1.0247 0.8790 1.8378 4.8307 1.2397 1.2963 1.3825 4.9762 1.4351 4.1510 1.4550 1.4065 1.3315 1.4120 3.3496 9.5729 10.0116 8.0521 5.3615 5.3966 5.8256 6.0103 6.1347 5.9730 6.2507 6.2586 6.3146 6.4296 6.4541 6.7161</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">3.6079 1.3496 0.0061 0.2782 3.8480 0.2020 0.5981 1.0185 6.1993 1.3969 0.0791 0.3777 17.8541 3.1142 22.6663 0.1205 0.4559 11.6362 41.1968 6.7688 32.6936 5.3979 1.4311 72.7254 0.1851 12.8987 27.5657 54.5199 4.8691 8.2898 11.1696 16.1622 12.5727 55.6918 0.5314 98.7823 125.3165 6.2763 0.9479 12.1616 5.5310 9.3676 4.9692 18.1913 53.6515 12.3575 12.8455 122.1183 13.5390 27.1961 11.4999 27.9638 48.3397 38.0101 24.5760 20.4071 9.6564 17.0684 25.2975 2.5678 20.5809 3.0677 23.6862</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">136.1064</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H12O/c1-3-8-11-10-6-4-9(2)5-7-10/h3-7H,1,8H2,2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,8,10,4,5,6,7,9,2,3,1/E:(4,5)(6,7)/CRV:1.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3/rA:23OC3C3C3C3C3C3CCC3C3HHHHHHHHHHHH/rB:;s1;s2;s2;s3s4;s3s5;s2;s1;s9;s10;s4;s5;s6;s7;s8;s8;s8;s9;s9;s10;s11;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
