<?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-KIMIK2025</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000239644</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.38783"
                        y3="0.03903"
                        z3="1.46626"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.10552"
                        y3="-0.98136"
                        z3="0.57652"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.21303"
                        y3="0.83051"
                        z3="-0.54053"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.84677"
                        y3="0.44484"
                        z3="0.59098"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.72437"
                        y3="1.00186"
                        z3="1.41578"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.8932"
                        y3="-0.25741"
                        z3="1.2054"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.84925"
                        y3="0.62878"
                        z3="-0.80012"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.94365"
                        y3="-0.76023"
                        z3="0.43203"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.90036"
                        y3="0.12317"
                        z3="-1.56835"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.94945"
                        y3="-0.56874"
                        z3="-0.95328"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.23041"
                        y3="0.05637"
                        z3="0.38893"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.19612"
                        y3="-1.07184"
                        z3="-0.40288"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.38287"
                        y3="-0.33532"
                        z3="0.13201"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.51886"
                        y3="-0.20403"
                        z3="-0.54698"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.95874"
                        y3="1.07796"
                        z3="2.49573"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.34824"
                        y3="1.97061"
                        z3="1.0359"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.88752"
                        y3="-0.4183"
                        z3="2.28249"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.0189"
                        y3="1.15613"
                        z3="-1.27963"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.75647"
                        y3="-1.30449"
                        z3="0.90997"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.90081"
                        y3="0.26681"
                        z3="-2.64781"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.76885"
                        y3="-0.96074"
                        z3="-1.55365"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.85288"
                        y3="-0.69397"
                        z3="-1.38575"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.34996"
                        y3="-2.16949"
                        z3="-0.43834"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.24249"
                        y3="0.07899"
                        z3="1.13437"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-6.38001"
                        y3="0.32173"
                        z3="-0.15651"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.6835"
                        y3="-0.60157"
                        z3="-1.53846"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
               </bondArray>
               <formula concise="C11H12O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11589999999995</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/C11H12O3/c1-2-8-13-11(12)14-9-10-6-4-3-5-7-10/h2-7H,1,8-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,10,8,9,6,7,12,5,4,11,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:26OOO1C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s8s9;s1s2s3;s2;s12;s13;s5;s5;s6;s7;s8;s9;s10;s12;s12;s13;s14;s14;/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-31663.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=000239644.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000239644</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 16 12 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="26">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="26">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 12 12 12 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">5 11 11 12 11 5 6 7 15 16 8 17 9 18 10 19 10 20 21 13 22 23 14 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4719 1.3678 1.3704 1.4686 1.2097 1.5001 1.402 1.4032 1.1077 1.1065 1.398 1.0891 1.3967 1.0943 1.3985 1.0887 1.3992 1.089 1.0888 1.4956 1.1075 1.1089 1.3299 1.0937 1.0819 1.0808</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="41">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">5 11 5 5 6 1 1 1 4 4 15 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 1 1 2 2 2 2 13 13 22 12 12 14 13 13 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">11 12 6 7 7 4 15 16 15 16 16 8 17 17 9 18 18 10 19 19 10 20 20 9 21 21 2 3 3 13 22 23 22 23 23 14 24 24 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">115.4781 115.4415 120.2299 119.8496 119.9205 109.9568 99.8681 109.1252 113.7814 112.9964 110.2737 119.9035 120.2336 119.8618 119.9454 119.7513 120.2975 120.1227 119.8636 120.0134 120.1003 119.8546 120.045 120.0039 120.0019 119.9939 106.0198 127.1857 126.7942 108.6869 109.9174 100.6805 113.2829 112.8789 110.629 122.9422 114.3602 122.695 122.9299 124.2039 112.8659</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="50">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">11 11 11 5 5 12 12 11 11 11 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 17 17 4 4 18 18 6 6 19 19 7 7 20 20 2 2 22 22 23 23 12 12 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="50">5 5 5 11 11 11 11 12 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="50">4 15 16 2 3 1 3 13 22 23 1 15 16 1 15 16 8 17 8 17 9 18 9 18 10 19 10 19 10 20 10 20 9 21 9 21 8 21 8 21 14 24 14 24 14 24 25 26 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="50">-82.2608 157.8306 42.1993 174.613 -5.5866 174.1173 -5.6842 -93.0238 31.4736 148.1963 -93.4909 17.5639 144.3168 86.5684 -162.3768 -35.6239 -179.2604 1.136 0.6803 -178.9233 179.3294 -1.5447 -0.6115 178.5144 -0.265 179.9315 179.3401 -0.4634 0.1266 -179.9974 -178.9945 0.8815 -0.2204 179.9672 179.5828 -0.2296 0.2897 -179.8979 -179.586 0.2264 177.9509 -2.6284 55.4678 -125.1115 -71.251 108.1698 179.4758 -0.7395 0.1028 179.8875</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">127</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 5886 NPrTT= 30220 LenC2= 5279 LenP2D= 17725.</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= 164 RedAO= T EigKep= 1.01D-03 NBF= 164</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 16 out of a maximum of 127</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="72">0.00175 0.00187 0.00628 0.00908 0.01551 0.01835 0.01921 0.02063 0.02089 0.02098 0.02104 0.02105 0.02112 0.02117 0.02119 0.02385 0.03137 0.03310 0.06554 0.06692 0.07191 0.07468 0.10250 0.11679 0.11989 0.13137 0.14008 0.14226 0.15976 0.15988 0.16000 0.16003 0.16006 0.16014 0.16059 0.21858 0.21974 0.22000 0.22454 0.23322 0.23583 0.24556 0.24941 0.25548 0.26983 0.28535 0.31296 0.32754 0.32890 0.32935 0.33048 0.33609 0.34223 0.34429 0.34919 0.34938 0.34954 0.35021 0.35213 0.35841 0.36072 0.39221 0.41703 0.41902 0.45159 0.45744 0.45843 0.49386 0.51184 0.54533 0.60866 0.85268</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.76781199D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00063159 0.00000037</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000021 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="117">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="117">2.85764 2.61042 2.61556 2.84614 2.36916 2.85665 2.68030 2.68194 2.08041 2.08503 2.66879 2.07289 2.66914 2.07043 2.67343 2.07049 2.67339 2.07052 2.07099 2.84874 2.08468 2.08315 2.56245 2.07601 2.07071 2.07200 2.00688 2.00501 2.09925 2.10317 2.08077 1.95095 1.78184 1.88122 1.95513 1.95381 1.93259 2.10356 2.08580 2.09382 2.09943 2.07996 2.10368 2.09360 2.09429 2.09528 2.09723 2.09175 2.09421 2.09178 2.09510 2.09631 1.87179 2.20705 2.20434 1.92703 1.90366 1.78859 1.94906 1.95656 1.93213 2.15393 2.02534 2.10391 2.12098 2.11900 2.04316 -1.51540 2.67507 0.63876 3.07310 -0.06508 3.03338 -0.11163 -1.51959 0.62828 2.67665 -1.53582 0.45190 2.63481 1.60952 -2.68594 -0.50304 -3.14119 0.00582 -0.00330 -3.13948 3.14025 -0.01740 0.00237 3.12790 0.00308 3.14133 3.13923 -0.00570 -0.00122 -3.14156 -3.12654 0.01631 -0.00189 3.13837 -3.14014 0.00012 0.00097 -3.13929 3.14130 0.00105 2.07906 -1.06516 -0.04215 3.09683 -2.22186 0.91711 3.12380 -0.02775 -0.01506 3.11658</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="117">0.00002 0.00004 0.00004 -0.00003 -0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="117">0.00012 0.00006 0.00007 -0.00006 -0.00004 -0.00003 -0.00001 0.00003 -0.00001 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00001 0.00001 0.00006 0.00000 -0.00002 -0.00005 0.00001 0.00004 0.00008 -0.00014 -0.00006 0.00000 0.00000 0.00000 0.00010 -0.00011 -0.00007 -0.00001 0.00004 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00008 0.00004 0.00004 -0.00010 0.00001 0.00004 -0.00008 0.00009 0.00004 -0.00007 0.00007 0.00000 0.00025 0.00006 -0.00030 -0.00006 -0.00003 0.00001 0.00000 -0.00001 0.00062 0.00064 -0.00043 -0.00059 -0.00052 -0.00041 -0.00050 -0.00042 -0.00031 -0.00039 -0.00032 0.00009 0.00009 -0.00001 -0.00002 -0.00008 -0.00009 0.00002 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00129 -0.00117 -0.00118 -0.00106 -0.00124 -0.00112 0.00016 0.00017 0.00002 0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="117">0.00005 0.00004 0.00005 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00007 -0.00005 0.00007 -0.00002 0.00003 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00002 -0.00003 0.00010 0.00011 -0.00008 -0.00005 -0.00003 -0.00005 0.00002 0.00003 -0.00003 0.00002 0.00001 0.00005 0.00007 0.00009 0.00024 0.00019 0.00002 0.00007 -0.00028 -0.00033 -0.00026 -0.00011 -0.00012 -0.00013 -0.00006 -0.00007 -0.00008 0.00008 0.00005 0.00002 0.00000 -0.00008 -0.00001 -0.00002 0.00004 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00001 -0.00004 -0.00006 0.00003 0.00000 0.00004 0.00001 -0.00003 0.00000 -0.00001 0.00002 0.00021 0.00024 0.00016 0.00019 0.00029 0.00032 0.00000 0.00020 -0.00003 0.00017</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="117">0.00017 0.00010 0.00012 -0.00008 -0.00006 -0.00004 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00007 0.00001 -0.00002 -0.00004 0.00000 0.00003 0.00005 -0.00015 0.00001 -0.00005 0.00006 -0.00002 0.00013 -0.00012 -0.00008 -0.00003 0.00006 0.00003 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00011 0.00005 0.00006 -0.00012 0.00011 0.00015 -0.00016 0.00004 0.00001 -0.00012 0.00008 0.00003 0.00022 0.00008 -0.00029 0.00000 0.00004 0.00010 0.00024 0.00017 0.00065 0.00071 -0.00071 -0.00091 -0.00078 -0.00052 -0.00062 -0.00056 -0.00037 -0.00046 -0.00040 0.00017 0.00013 0.00001 -0.00002 -0.00016 -0.00010 0.00000 0.00006 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00006 -0.00006 0.00003 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00108 -0.00093 -0.00103 -0.00087 -0.00095 -0.00079 0.00016 0.00037 0.00000 0.00021</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="117">2.85781 2.61052 2.61568 2.84606 2.36909 2.85661 2.68030 2.68197 2.08041 2.08503 2.66880 2.07290 2.66912 2.07043 2.67342 2.07049 2.67342 2.07053 2.07100 2.84880 2.08469 2.08313 2.56242 2.07600 2.07074 2.07206 2.00673 2.00502 2.09920 2.10323 2.08075 1.95108 1.78172 1.88114 1.95510 1.95387 1.93262 2.10357 2.08581 2.09379 2.09943 2.07996 2.10368 2.09360 2.09428 2.09530 2.09724 2.09174 2.09421 2.09177 2.09509 2.09632 1.87168 2.20710 2.20440 1.92691 1.90376 1.78875 1.94890 1.95660 1.93214 2.15381 2.02543 2.10394 2.12120 2.11908 2.04287 -1.51541 2.67512 0.63886 3.07333 -0.06490 3.03403 -0.11092 -1.52030 0.62737 2.67587 -1.53635 0.45129 2.63425 1.60915 -2.68640 -0.50344 -3.14102 0.00595 -0.00329 -3.13950 3.14009 -0.01750 0.00236 3.12796 0.00305 3.14130 3.13924 -0.00570 -0.00122 -3.14156 -3.12659 0.01625 -0.00186 3.13837 -3.14011 0.00013 0.00095 -3.13928 3.14129 0.00105 2.07797 -1.06608 -0.04317 3.09595 -2.22281 0.91632 3.12396 -0.02738 -0.01506 3.11679</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">0.000044 0.000011 0.002388 0.000631</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.591220e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 12 12 12 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">5 11 11 12 11 5 6 7 15 16 8 17 9 18 10 19 10 20 21 13 22 23 14 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.5122 1.3814 1.3841 1.5061 1.2537 1.5117 1.4184 1.4192 1.1009 1.1033 1.4123 1.0969 1.4124 1.0956 1.4147 1.0957 1.4147 1.0957 1.0959 1.5075 1.1032 1.1024 1.356 1.0986 1.0958 1.0965</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="41">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="41">5 11 5 5 6 1 1 1 4 4 15 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 1 1 2 2 2 2 13 13 22 12 12 14 13 13 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="41">1 2 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="41">11 12 6 7 7 4 15 16 15 16 16 8 17 17 9 18 18 10 19 19 10 20 20 9 21 21 2 3 3 13 22 23 22 23 23 14 24 24 25 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="41">114.9859 114.8785 120.278 120.5026 119.2191 111.7812 102.092 107.7862 112.0209 111.945 110.7294 120.525 119.5073 119.967 120.2886 119.1729 120.532 119.9547 119.9941 120.0509 120.1622 119.8485 119.9893 119.8501 120.0402 120.1096 107.2454 126.4546 126.2996 110.4107 109.0716 102.4789 111.6728 112.1025 110.7031 123.4111 116.0435 120.5452 121.5233 121.41 117.0643</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="41">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="49">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">11 11 11 5 5 12 12 11 11 11 6 6 6 7 7 7 5 5 7 7 5 5 6 6 4 4 17 17 4 4 18 18 6 6 19 19 7 7 20 20 2 2 22 22 23 23 12 12 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">5 5 5 11 11 11 11 12 12 12 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="49">4 15 16 2 3 1 3 13 22 23 1 15 16 1 15 16 8 17 8 17 9 18 9 18 10 19 10 19 10 20 10 20 9 21 9 21 8 21 8 21 14 24 14 24 14 24 25 26 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="49">-86.8262 153.2705 36.5984 176.0754 -3.7286 173.7997 -6.3959 -87.0662 35.998 153.3606 -87.996 25.8922 150.9633 92.2188 -153.8929 -28.8219 -179.9769 0.3334 -0.189 -179.8787 179.9229 -0.9971 0.1355 179.2155 0.1763 179.9849 179.8646 -0.3267 -0.07 -179.998 -179.1373 0.9347 -0.1082 179.8152 -179.9168 0.0066 0.0556 -179.8678 179.9834 0.0601 119.1213 -61.0289 -2.4148 177.435 -127.3031 52.5468 178.9807 -1.5901 -0.8627</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.387825"
                                 y3="0.039034"
                                 z3="1.466255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.105521"
                                 y3="-0.981355"
                                 z3="0.576523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.213028"
                                 y3="0.830507"
                                 z3="-0.540527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.846769"
                                 y3="0.444836"
                                 z3="0.590979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.724365"
                                 y3="1.001861"
                                 z3="1.415782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.8932"
                                 y3="-0.257414"
                                 z3="1.205404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.84925"
                                 y3="0.628784"
                                 z3="-0.800116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.943653"
                                 y3="-0.760233"
                                 z3="0.432033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.900358"
                                 y3="0.123168"
                                 z3="-1.568347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.949454"
                                 y3="-0.56874"
                                 z3="-0.953275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.230411"
                                 y3="0.056365"
                                 z3="0.388929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.196116"
                                 y3="-1.071838"
                                 z3="-0.402879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.382872"
                                 y3="-0.335322"
                                 z3="0.132009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.518862"
                                 y3="-0.204025"
                                 z3="-0.546977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.958738"
                                 y3="1.077961"
                                 z3="2.495734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.348241"
                                 y3="1.970612"
                                 z3="1.035896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.887519"
                                 y3="-0.4183"
                                 z3="2.282492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.018901"
                                 y3="1.156131"
                                 z3="-1.279626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.756469"
                                 y3="-1.304487"
                                 z3="0.909965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.900807"
                                 y3="0.266812"
                                 z3="-2.647812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.768847"
                                 y3="-0.960735"
                                 z3="-1.553649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.852879"
                                 y3="-0.69397"
                                 z3="-1.385753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.349958"
                                 y3="-2.16949"
                                 z3="-0.438344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.242485"
                                 y3="0.078985"
                                 z3="1.134374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-6.380008"
                                 y3="0.321725"
                                 z3="-0.156512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.683504"
                                 y3="-0.601573"
                                 z3="-1.53846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                        </bondArray>
                        <formula concise="C11H12O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11589999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12O3/c1-2-8-13-11(12)14-9-10-6-4-3-5-7-10/h2-7H,1,8-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,10,8,9,6,7,12,5,4,11,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:26OOO1C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s8s9;s1s2s3;s2;s12;s13;s5;s5;s6;s7;s8;s9;s10;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.187075 0.000000 2.309667 2.308070 0.000000 2.433967 4.201765 3.285027 0.000000 1.471920 3.556087 2.758623 1.500123 0.000000 3.304701 5.089872 4.592707 1.402031 2.516720 0.000000 3.238634 4.486412 3.079874 1.403206 2.512918 2.428433 0.000000 4.524394 6.054938 5.483401 2.423712 3.799546 1.397992 2.798943 0.000000 4.475269 5.556911 4.298452 2.424089 3.796324 2.799748 1.396658 2.422887 0.000000 5.003549 6.258854 5.364650 2.798811 4.298886 2.423322 2.422474 1.398493 1.399161 0.000000 1.367802 1.370355 1.209746 3.108178 2.401986 4.215360 3.350493 5.238285 4.571504 5.387325 0.000000 3.551647 1.468609 2.751454 5.358987 4.793530 6.350561 5.339066 7.195170 6.320866 7.184373 2.400791 0.000000 4.228564 2.408584 3.443744 6.295056 5.433231 7.355234 6.374771 8.342756 7.493121 8.405949 3.187073 1.495644 0.000000 5.517220 3.676600 4.428375 7.481209 6.654658 8.592815 7.419348 9.529272 8.487256 9.484045 4.397105 2.483750 1.329938 0.000000 1.988071 4.160990 3.741214 2.194889 1.107709 2.681477 3.443457 4.067866 4.604158 4.853006 3.205411 5.503309 6.009772 7.270549 0.000000 2.111397 3.866016 2.494496 2.184383 1.106463 3.386687 2.724788 4.555124 4.087595 4.834650 2.564186 4.887642 5.340204 6.454257 1.816772 0.000000 3.406358 5.306393 5.132586 2.165498 2.728970 1.089052 3.417142 2.157901 3.888742 3.408889 4.557218 6.681987 7.582219 8.872376 2.450401 3.702544 0.000000 3.281257 4.216177 2.373564 2.165749 2.715838 3.418549 1.094305 3.893122 2.165699 3.416113 3.008815 4.847566 5.778953 6.717823 3.776648 2.544564 4.319635 0.000000 5.345865 6.877682 6.503616 3.410020 4.672575 2.157642 3.887652 1.088715 3.409601 2.159690 6.161666 8.063578 9.223451 10.436289 4.755364 5.493142 2.482364 4.981803 0.000000 5.271862 6.084207 4.656398 3.410639 4.667975 3.888720 2.156566 3.409955 1.088980 2.160848 5.131573 6.633565 7.819332 8.690571 5.557487 4.794604 4.977696 2.490862 4.309320 0.000000 6.058929 7.196874 6.325962 3.887621 5.387684 3.409558 3.408582 2.159648 2.160165 1.088813 6.387425 8.048432 9.326658 10.364505 5.922053 5.902567 4.306926 4.314893 2.487511 2.488702 0.000000 3.840278 2.119354 2.393230 5.224083 4.849857 6.318394 4.919621 7.035736 5.813845 6.817217 2.518909 1.107537 2.184744 2.837438 5.721373 4.817837 6.817931 4.292414 7.971526 5.968316 7.628241 0.000000 4.156839 1.997559 3.684684 5.907637 5.485924 6.733124 5.915486 7.479326 6.752750 7.490592 3.182969 1.108948 2.180914 2.928993 6.141630 5.743736 7.026787 5.554677 8.263191 7.063241 8.283718 1.822589 0.000000 3.869127 2.449925 3.542272 6.124389 5.059693 7.143963 6.415120 8.258960 7.637202 8.478543 3.103029 2.186876 1.093661 2.129830 5.468453 4.966157 7.238952 5.888109 9.107444 8.084976 9.461004 2.979850 2.885427 0.000000 6.214462 4.528421 5.206151 8.261583 7.307996 9.390559 8.260097 10.396874 9.389244 10.398343 5.185197 3.484233 2.122147 1.081873 7.839866 7.029225 9.611630 7.530038 11.305001 9.609533 11.309008 3.870828 3.932783 2.508847 0.000000 6.122328 4.173649 4.799154 7.895220 7.235975 9.011497 7.668201 9.828030 8.614455 9.650772 4.896708 2.774490 2.133776 1.080828 7.950782 7.044529 9.385931 6.933884 10.746251 8.699146 10.458531 2.836247 3.018949 3.111870 1.802048 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.9348897 0.2875567 0.2732337</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="46">-9.96000 -9.91529 -9.91338 -9.90755 -9.90700 -9.90633 -9.90491 -9.90235 -9.89698 -1.06125 -0.97107 -0.95968 -0.78936 -0.73595 -0.71168 -0.68200 -0.66211 -0.62443 -0.55482 -0.54932 -0.52707 -0.50956 -0.49312 -0.46975 -0.44069 -0.43366 -0.42126 -0.41675 -0.40924 -0.39796 -0.39062 -0.37969 -0.37442 -0.36638 -0.33749 -0.32459 -0.32237 -0.31623 -0.31004 -0.29791 -0.26595 -0.25803 -0.24779 -0.23731 -0.23151 -0.22932</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="113">-0.04773 -0.03818 -0.03490 -0.01530 0.03935 0.07595 0.09507 0.10034 0.10656 0.11664 0.12251 0.12973 0.13443 0.14062 0.15193 0.15476 0.16222 0.16659 0.17902 0.18682 0.19821 0.20825 0.22083 0.22939 0.23811 0.25170 0.26097 0.26289 0.27262 0.28031 0.28542 0.29237 0.30402 0.31407 0.31966 0.32144 0.34289 0.34761 0.35119 0.36383 0.36898 0.37312 0.37457 0.38383 0.38518 0.39913 0.40036 0.40408 0.42921 0.43370 0.44643 0.45911 0.47719 0.50223 0.50709 0.52213 0.55030 0.55565 0.58520 0.60957 0.61726 0.62563 0.64295 0.65823 0.68562 0.71801 0.73521 0.75497 0.78649 0.80790 0.81558 0.82514 0.83587 0.88482 0.89364 0.90729 0.91744 0.92245 0.93773 0.96194 0.98922 1.01300 1.03744 1.07432 1.09573 1.11410 1.12617 1.16729 1.18554 1.18710 1.22510 1.26551 1.31274 1.33931 1.40003 1.49152 1.64827 1.68697 1.75788 22.28927 22.35584 22.38203 22.52080 22.55099 22.55608 22.59348 22.66143 22.68234 22.69390 22.79254 41.49336 41.51888 41.53806</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="164">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="164">-18.80741 -18.80633 -18.76690 -10.06755 -9.96186 -9.96000 -9.91529 -9.91338 -9.90755 -9.90700 -9.90633 -9.90491 -9.90235 -9.89698 -1.06125 -0.97107 -0.95968 -0.78936 -0.73595 -0.71168 -0.68200 -0.66211 -0.62443 -0.55482 -0.54932 -0.52707 -0.50956 -0.49312 -0.46975 -0.44069 -0.43366 -0.42126 -0.41675 -0.40924 -0.39796 -0.39062 -0.37969 -0.37442 -0.36638 -0.33749 -0.32459 -0.32237 -0.31623 -0.31004 -0.29791 -0.26595 -0.25803 -0.24779 -0.23731 -0.23151 -0.22932 -0.04773 -0.03818 -0.03490 -0.01530 0.03935 0.07595 0.09507 0.10034 0.10656 0.11664 0.12251 0.12973 0.13443 0.14062 0.15193 0.15476 0.16222 0.16659 0.17902 0.18682 0.19821 0.20825 0.22083 0.22939 0.23811 0.25170 0.26097 0.26289 0.27262 0.28031 0.28542 0.29237 0.30402 0.31407 0.31966 0.32144 0.34289 0.34761 0.35119 0.36383 0.36898 0.37312 0.37457 0.38383 0.38518 0.39913 0.40036 0.40408 0.42921 0.43370 0.44643 0.45911 0.47719 0.50223 0.50709 0.52213 0.55030 0.55565 0.58520 0.60957 0.61726 0.62563 0.64295 0.65823 0.68562 0.71801 0.73521 0.75497 0.78649 0.80790 0.81558 0.82514 0.83587 0.88482 0.89364 0.90729 0.91744 0.92245 0.93773 0.96194 0.98922 1.01300 1.03744 1.07432 1.09573 1.11410 1.12617 1.16729 1.18554 1.18710 1.22510 1.26551 1.31274 1.33931 1.40003 1.49152 1.64827 1.68697 1.75788 22.28927 22.35584 22.38203 22.52080 22.55099 22.55608 22.59348 22.66143 22.68234 22.69390 22.79254 41.49336 41.51888 41.53806</array>
                     <matrix cols="164"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="164">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  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|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="164">1.13237 0.85928 0.95399 0.87558 1.07443 1.20427 1.15661 0.24925 0.38016 0.32726 1.13235 0.85932 0.95221 0.88002 1.07800 1.16369 1.19682 0.25577 0.34186 0.37952 1.13244 0.85925 0.96988 0.83730 1.21134 1.10973 1.09877 0.41558 0.32755 0.29079 1.17435 0.81401 0.75907 0.34312 0.87540 0.81842 0.91787 -0.04436 0.09183 -0.22329 1.17438 0.81406 0.74354 0.71379 0.78466 0.84780 0.97433 0.08716 0.14699 0.23396 1.17438 0.81404 0.75553 0.53326 0.88240 0.79927 0.94243 0.09162 0.19168 0.21610 1.17438 0.81400 0.75509 0.54901 0.90348 0.80113 0.92018 0.15655 0.23037 0.05438 1.17439 0.81413 0.75640 0.50767 0.89447 0.80586 0.92203 0.14590 0.21760 -0.01166 1.17438 0.81412 0.75604 0.51165 0.88011 0.79793 0.94448 0.02242 0.17432 0.16436 1.17440 0.81414 0.75722 0.51915 0.89371 0.79923 0.92453 0.13814 0.19230 0.02269 1.17442 0.81431 0.80644 0.11552 0.82189 0.82897 0.84365 0.06536 0.10340 0.11635 1.17439 0.81414 0.75188 0.64364 0.78341 0.97151 0.85069 0.06158 0.19348 0.11615 1.17446 0.81418 0.76753 0.41767 0.89748 0.78954 0.91019 -0.00372 0.16735 0.10710 1.17439 0.81430 0.75342 0.56766 0.92460 0.80656 0.91126 0.15246 0.26218 0.19804 0.51299 0.25926 0.50937 0.24905 0.51899 0.24060 0.51173 0.20813 0.51925 0.24912 0.51905 0.24814 0.51913 0.24707 0.50529 0.24587 0.50965 0.24757 0.51186 0.24391 0.51803 0.25495 0.51919 0.26012</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2402 -0.0992 -0.4436</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.5142</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-68.2125 -83.5002 -76.9504</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.2662 3.1968 5.4792</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.0086 -7.2792 -0.7294 -1.2662 3.1968 5.4792</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-12.4273 18.8689 -24.2191 3.1644 -17.7525 -20.8539 17.8506 9.6577 -5.5134 -13.1211</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4185.1818 -310.9000 -511.6873 -221.7599 30.2238 -54.4118 -8.0712 -0.4502 -9.1556 -844.4464 -785.5969 -147.1839 33.7057 6.3947 -24.9156</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="-0.449117"
                                 y3="-0.076601"
                                 z3="1.464559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.184146"
                                 y3="-1.256644"
                                 z3="0.719752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.429627"
                                 y3="0.556041"
                                 z3="-0.579064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.793679"
                                 y3="0.484252"
                                 z3="0.503482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.602301"
                                 y3="0.994717"
                                 z3="1.28143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.873225"
                                 y3="-0.141561"
                                 z3="1.177771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.848402"
                                 y3="0.628744"
                                 z3="-0.907303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.989027"
                                 y3="-0.619926"
                                 z3="0.456222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.964522"
                                 y3="0.151571"
                                 z3="-1.629519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.036805"
                                 y3="-0.472817"
                                 z3="-0.950017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.361129"
                                 y3="-0.181575"
                                 z3="0.432373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.341327"
                                 y3="-1.439522"
                                 z3="-0.226746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.522033"
                                 y3="-0.616202"
                                 z3="0.221129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.073823"
                                 y3="0.368427"
                                 z3="-0.530367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.863751"
                                 y3="1.24152"
                                 z3="2.321972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.12338"
                                 y3="1.855516"
                                 z3="0.784403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.834958"
                                 y3="-0.257509"
                                 z3="2.267882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.008301"
                                 y3="1.100606"
                                 z3="-1.428815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.818282"
                                 y3="-1.101765"
                                 z3="0.985969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.99927"
                                 y3="0.266942"
                                 z3="-2.718547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.903364"
                                 y3="-0.840799"
                                 z3="-1.511007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.019181"
                                 y3="-1.168762"
                                 z3="-1.246492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.539071"
                                 y3="-2.521615"
                                 z3="-0.154939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.930211"
                                 y3="-0.857495"
                                 z3="1.212107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.942871"
                                 y3="0.937094"
                                 z3="-0.180953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.663628"
                                 y3="0.636661"
                                 z3="-1.511186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                        </bondArray>
                        <formula concise="C11H12O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11589999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12O3/c1-2-8-13-11(12)14-9-10-6-4-3-5-7-10/h2-7H,1,8-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,10,8,9,6,7,12,5,4,11,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:26OOO1C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s8s9;s1s2s3;s2;s12;s13;s5;s5;s6;s7;s8;s9;s10;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.226559 0.000000 2.353302 2.354156 0.000000 2.503669 4.347480 3.400994 0.000000 1.512196 3.626071 2.789732 1.511674 0.000000 3.335329 5.199056 4.699750 1.418353 2.541450 0.000000 3.376660 4.739561 3.295224 1.419221 2.545046 2.447686 0.000000 4.583565 6.211515 5.640614 2.457844 3.841608 1.412261 2.828543 0.000000 4.612841 5.831888 4.536033 2.455859 3.842474 2.824028 1.412449 2.448496 0.000000 5.109858 6.488662 5.574767 2.839058 4.350727 2.447678 2.450381 1.414719 1.414699 0.000000 1.381373 1.384094 1.253705 3.225088 2.441232 4.299647 3.571056 5.368137 4.803503 5.579741 0.000000 3.617035 1.506111 2.785856 5.531946 4.873634 6.502155 5.627981 7.407582 6.653050 7.476260 2.436812 0.000000 4.292544 2.474775 3.402563 6.417082 5.475226 7.471966 6.588300 8.514307 7.750024 8.639783 3.197630 1.507486 0.000000 5.056252 3.543147 3.649347 6.945851 5.991096 8.144531 6.937366 9.169812 8.116043 9.159003 3.874722 2.522382 1.355991 0.000000 2.048468 4.254128 3.761047 2.178331 1.100907 2.694457 3.431218 4.088198 4.606030 4.869614 3.247441 5.600592 6.072177 6.644766 0.000000 2.126838 3.874841 2.441210 2.179262 1.103348 3.421214 2.709713 4.602037 4.099090 4.872806 2.545080 4.887114 5.292119 5.563359 1.813632 0.000000 3.385735 5.346623 5.191690 2.178893 2.743340 1.096928 3.441008 2.178379 3.920952 3.441754 4.580611 6.765117 7.644813 8.412538 2.477029 3.744094 0.000000 3.446954 4.512725 2.638583 2.174967 2.742530 3.437325 1.095627 3.924069 2.183517 3.446264 3.274478 5.178464 6.021158 6.191569 3.756215 2.500261 4.341280 0.000000 5.387531 7.009197 6.650865 3.449125 4.717735 2.177619 3.924197 1.095657 3.442100 2.180441 6.272028 8.256147 9.384148 10.115062 4.786878 5.552319 2.507916 5.019718 0.000000 5.432105 6.403984 4.927077 3.447049 4.719632 3.919701 2.176235 3.441702 1.095673 2.179775 5.398383 7.023123 8.123524 8.365002 5.560313 4.802600 5.016625 2.514431 4.348058 0.000000 6.171469 7.441908 6.551828 3.934979 5.446646 3.440919 3.443371 2.180546 2.181273 1.095922 6.592053 8.365567 9.585866 10.097927 5.945271 5.948719 4.347244 4.352852 2.512017 2.512134 0.000000 3.892023 2.138018 2.438665 5.381309 4.917943 6.453885 5.199946 7.232941 6.139600 7.096419 2.557785 1.103164 2.172050 2.664084 5.798323 4.811079 6.888551 4.626434 8.149490 6.360027 7.933740 0.000000 4.260127 2.049648 3.755210 6.156864 5.619493 6.968379 6.286150 7.788594 7.184499 7.888194 3.250254 1.102354 2.176750 3.293744 6.299295 5.784046 7.185018 5.951625 8.553537 7.556324 8.714285 1.814382 0.000000 4.555627 2.818264 4.178573 6.892977 5.834740 7.836284 7.256060 8.954363 8.451027 9.232017 3.715266 2.221172 1.098576 2.135351 6.261602 5.751708 7.859548 6.787825 9.754175 8.921383 10.203667 3.129478 2.563860 0.000000 5.823798 4.444297 4.546765 7.779957 6.706800 8.985164 7.831131 10.073376 9.058534 10.108078 4.756044 3.523980 2.143170 1.095772 7.258609 6.210862 9.190982 7.064184 11.014584 9.319355 11.071168 3.757389 4.212078 2.487297 0.000000 5.208254 3.835300 3.366618 6.766013 5.971341 8.039917 6.539975 8.962040 7.644474 8.788821 3.918346 2.776473 2.142575 1.096456 6.753582 5.447089 8.444506 5.691469 9.958139 7.766236 9.680404 2.456384 3.616454 3.117674 1.869824 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8360968 0.2856043 0.2737263</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= 158 158 158 158 159 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 5886 NPrTT= 30220 LenC2= 5289 LenP2D= 17682.</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= 164 RedAO= T EigKep= 1.12D-03 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 158 158 158 158 158 MxSgAt= 26 MxSgA2= 26.</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">-650.900051469877</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.896434561079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.003616908798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.076177195152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.179742634073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.035595056542</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.040582138610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.156153770130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120558713588</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.170734102788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014580332657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.170927183677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000193080889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.171021465495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094281818</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.171024376461</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002910967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.171106611712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082235251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.171106516638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000095074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.171106814146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000297508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.171106861132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046986</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.171106865370</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.171106865620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.171106865644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.171106865664</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-651.171106866</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.487675429929e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.187861529883e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.054376210127e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=93884453.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101258 IEndB=      101258 NGot=   939524096 MDV=   847885624</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   847885624 LenY=   847858287</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=  13530 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">9.45203357e-02 -3.90269034e-02 -1.74531476e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">8 8 8 6 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">-0.007871789 -0.008491139 0.007661367</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002639482 -0.006124175 0.005412895</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000351361 0.041395446 -0.048712508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004198056 0.008178012 0.007365288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002929786 0.007234833 0.012226699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001340132 -0.001385843 0.005691205</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006514277 0.006553521 -0.007574974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007333853 -0.006001893 0.005359608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000218491 0.000523291 -0.009898341</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007940567 -0.003749396 -0.006182050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001044043 -0.032905559 0.040928443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006019491 -0.015253539 -0.002098655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011831741 -0.000259019 0.005961571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022535085 0.006538911 -0.006262269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005489328 0.003651521 -0.005280481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001128212 -0.001153010 -0.000562637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000501799 0.000232337 0.005068711</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000354349 0.001034963 0.000662623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003760547 -0.002333419 0.001947590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000171556 0.000656042 -0.004502383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003821168 -0.001687192 -0.002545943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001885941 -0.000980985 0.001158037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004367293 0.003845378 -0.004960852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002443312 0.001265862 0.002810867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005828354 0.005378436 0.007265633</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002999588 -0.006163385 -0.010939445</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.048712508</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011061107</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">1</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">-651.183822911273</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.183852442571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029531298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.183851795262</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000647309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.183852635843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000840581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.183852641804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.183852652260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.183852652651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.183852652649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.183852652650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-651.183852653</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.480234988740e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.167466054301e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.044761431116e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=93884453.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101258 IEndB=      101258 NGot=   939524096 MDV=   847885624</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   847885624 LenY=   847858287</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=  13530 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"/>
                  </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="164">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164</array>
                     <array dataType="xsd:string" dictRef="x:label" size="164">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.480234988740D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2037.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Feb  4 13:57:23 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O C 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="26">-0.213214 -0.239556 -0.252628 0.473601 -0.520670 -0.400703 -0.358575 -0.226788 -0.239805 -0.235512 0.309680 -0.360857 -0.041775 -0.564869 0.227749 0.241579 0.240403 0.280147 0.231630 0.232814 0.233793 0.248832 0.242779 0.244229 0.227018 0.220697</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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                               delimiter="|"
                               dictRef="cc:occupation"
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               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O C 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="26">-0.227630 -0.235366 -0.291595 0.457735 -0.496598 -0.373604 -0.362899 -0.224594 -0.227319 -0.230936 0.345761 -0.375006 -0.041413 -0.524632 0.227036 0.243030 0.235165 0.267627 0.228181 0.228522 0.230102 0.237021 0.228531 0.233576 0.220372 0.228933</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">2.54662776e-02 4.98613516e-02 -1.61432120e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0647 0.1267 -0.4103</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">0.4343</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-65.7777 -82.1143 -78.0240</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.0621 1.0463 3.3046</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.5276 -6.8090 -2.7187 -1.0621 1.0463 3.3046</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-4.6929 25.2247 -26.9548 -6.7785 -12.9474 -4.9435 22.1967 14.7604 -6.8015 -1.5910</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4165.4220 -357.0421 -513.8884 -270.9184 -35.0100 -76.8138 16.7009 43.4400 13.4098 -813.8734 -789.3032 -156.4211 -15.4596 23.0024 -39.9496</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-651.1838527</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.172E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.128E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">7.0835645,-5.062311,-2.0212536,-0.7896096,0.7779267,2.4568597</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H12O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0254663 0.0498614 -0.1614321</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.44911674"
                        y3="-0.07660109"
                        z3="1.46455863">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000001670 -0.000028072 0.000059284</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000054342 -0.000019188 0.000020963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000002302 -0.000019659 0.000037000</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000012681 0.000010618 -0.000000829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000031116 0.000008737 -0.000021002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000002424 0.000003502 -0.000001764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000008105 -0.000003701 -0.000012715</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000005132 0.000000148 -0.000004812</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000007110 0.000007417 0.000002179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000002308 -0.000000752 -0.000000248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000005143 0.000067252 -0.000097372</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000055259 -0.000030132 0.000007210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000015080 0.000013513 0.000010702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000029413 -0.000029200 0.000041900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000001512 -0.000009156 0.000000743</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000005387 0.000000239 0.000002006</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002722 -0.000002161 0.000001010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000175 0.000000362 0.000000090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000935 0.000001302 -0.000001633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003105 0.000002413 -0.000003165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000125 0.000001487 -0.000003991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000014627 0.000005898 -0.000004650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002552 0.000003134 -0.000005679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003667 -0.000004861 -0.000000600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000005802 0.000011931 -0.000012097</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000012427 0.000008932 -0.000012528</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.18414561"
                        y3="-1.25664434"
                        z3="0.71975228"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.42962679"
                        y3="0.55604109"
                        z3="-0.57906394"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.793679"
                        y3="0.48425192"
                        z3="0.50348228"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.60230109"
                        y3="0.9947167"
                        z3="1.28142979"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.87322451"
                        y3="-0.14156144"
                        z3="1.17777072"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.84840223"
                        y3="0.6287439"
                        z3="-0.90730341"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.98902741"
                        y3="-0.61992606"
                        z3="0.45622159"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.96452171"
                        y3="0.15157089"
                        z3="-1.62951884"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.03680454"
                        y3="-0.47281684"
                        z3="-0.95001698"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.3611287"
                        y3="-0.18157507"
                        z3="0.43237345"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.34132679"
                        y3="-1.43952177"
                        z3="-0.22674583"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.52203297"
                        y3="-0.61620182"
                        z3="0.22112907"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.07382294"
                        y3="0.36842738"
                        z3="-0.53036675"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.86375073"
                        y3="1.24152012"
                        z3="2.32197239"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.12337977"
                        y3="1.855516"
                        z3="0.78440311"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.83495759"
                        y3="-0.25750896"
                        z3="2.26788202"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.00830143"
                        y3="1.10060644"
                        z3="-1.42881455"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.81828165"
                        y3="-1.10176468"
                        z3="0.98596939"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.99926994"
                        y3="0.26694246"
                        z3="-2.71854694"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.90336351"
                        y3="-0.84079856"
                        z3="-1.51100657"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.01918054"
                        y3="-1.16876239"
                        z3="-1.2464919"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.53907104"
                        y3="-2.52161465"
                        z3="-0.15493921"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.93021147"
                        y3="-0.85749517"
                        z3="1.21210671"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.94287116"
                        y3="0.93709418"
                        z3="-0.18095264"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.66362834"
                        y3="0.63666077"
                        z3="-1.51118587"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11589999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H12O3/c1-2-8-13-11(12)14-9-10-6-4-3-5-7-10/h2-7H,1,8-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,10,8,9,6,7,12,5,4,11,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:26OOO1C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s8s9;s1s2s3;s2;s12;s13;s5;s5;s6;s7;s8;s9;s10;s12;s12;s13;s14;s14;/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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000239644</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">4-Feb-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">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H12O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.44912"
                        y3="-0.0766"
                        z3="1.46456"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.18415"
                        y3="-1.25664"
                        z3="0.71975"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.42963"
                        y3="0.55604"
                        z3="-0.57906"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.79368"
                        y3="0.48425"
                        z3="0.50348"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.6023"
                        y3="0.99472"
                        z3="1.28143"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.87323"
                        y3="-0.14156"
                        z3="1.17777"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.8484"
                        y3="0.62874"
                        z3="-0.9073"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.98903"
                        y3="-0.61993"
                        z3="0.45622"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.96452"
                        y3="0.15157"
                        z3="-1.62952"/>
                  <atom elementType="C"
                        id="a10"
                        x3="4.03681"
                        y3="-0.47282"
                        z3="-0.95002"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.36113"
                        y3="-0.18158"
                        z3="0.43237"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.34133"
                        y3="-1.43952"
                        z3="-0.22675"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.52203"
                        y3="-0.6162"
                        z3="0.22113"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-5.07382"
                        y3="0.36843"
                        z3="-0.53037"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.86375"
                        y3="1.24152"
                        z3="2.32197"/>
                  <atom elementType="H"
                        id="a16"
                        x3="0.12338"
                        y3="1.85552"
                        z3="0.7844"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.83496"
                        y3="-0.25751"
                        z3="2.26788"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.0083"
                        y3="1.10061"
                        z3="-1.42882"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.81828"
                        y3="-1.10177"
                        z3="0.98597"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.99927"
                        y3="0.26694"
                        z3="-2.71855"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.90336"
                        y3="-0.8408"
                        z3="-1.51101"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.01918"
                        y3="-1.16876"
                        z3="-1.24649"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.53907"
                        y3="-2.52162"
                        z3="-0.15494"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.93021"
                        y3="-0.8575"
                        z3="1.21211"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.94287"
                        y3="0.93709"
                        z3="-0.18095"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.66363"
                        y3="0.63666"
                        z3="-1.51119"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
               </bondArray>
               <formula concise="C11H12O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11589999999995</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/C11H12O3/c1-2-8-13-11(12)14-9-10-6-4-3-5-7-10/h2-7H,1,8-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,10,8,9,6,7,12,5,4,11,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:26OOO1C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s8s9;s1s2s3;s2;s12;s13;s5;s5;s6;s7;s8;s9;s10;s12;s12;s13;s14;s14;/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-4798.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=000239644-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">000239644</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 16 12 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="26">15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="26">0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000123 0.000035 0.050599 0.019613</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.502616e-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">823.4972411850</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">384</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">164</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">51</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.449117"
                                 y3="-0.076601"
                                 z3="1.464559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.184146"
                                 y3="-1.256644"
                                 z3="0.719752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.429627"
                                 y3="0.556041"
                                 z3="-0.579064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.793679"
                                 y3="0.484252"
                                 z3="0.503482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.602301"
                                 y3="0.994717"
                                 z3="1.28143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.873225"
                                 y3="-0.141561"
                                 z3="1.177771">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.848402"
                                 y3="0.628744"
                                 z3="-0.907303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.989027"
                                 y3="-0.619926"
                                 z3="0.456222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.964522"
                                 y3="0.151571"
                                 z3="-1.629519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="4.036805"
                                 y3="-0.472817"
                                 z3="-0.950017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.361129"
                                 y3="-0.181575"
                                 z3="0.432373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.341327"
                                 y3="-1.439522"
                                 z3="-0.226746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.522033"
                                 y3="-0.616202"
                                 z3="0.221129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.073823"
                                 y3="0.368427"
                                 z3="-0.530367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.863751"
                                 y3="1.24152"
                                 z3="2.321972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.12338"
                                 y3="1.855516"
                                 z3="0.784403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.834958"
                                 y3="-0.257509"
                                 z3="2.267882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.008301"
                                 y3="1.100606"
                                 z3="-1.428815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="4.818282"
                                 y3="-1.101765"
                                 z3="0.985969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.99927"
                                 y3="0.266942"
                                 z3="-2.718547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.903364"
                                 y3="-0.840799"
                                 z3="-1.511007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.019181"
                                 y3="-1.168762"
                                 z3="-1.246492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.539071"
                                 y3="-2.521615"
                                 z3="-0.154939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.930211"
                                 y3="-0.857495"
                                 z3="1.212107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.942871"
                                 y3="0.937094"
                                 z3="-0.180953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.663628"
                                 y3="0.636661"
                                 z3="-1.511186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                        </bondArray>
                        <formula concise="C11H12O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11589999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12O3/c1-2-8-13-11(12)14-9-10-6-4-3-5-7-10/h2-7H,1,8-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,10,8,9,6,7,12,5,4,11,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:26OOO1C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s8s9;s1s2s3;s2;s12;s13;s5;s5;s6;s7;s8;s9;s10;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.226559 0.000000 2.353302 2.354156 0.000000 2.503669 4.347480 3.400994 0.000000 1.512197 3.626072 2.789732 1.511674 0.000000 3.335330 5.199057 4.699750 1.418354 2.541450 0.000000 3.376660 4.739561 3.295224 1.419221 2.545045 2.447686 0.000000 4.583565 6.211515 5.640614 2.457844 3.841608 1.412261 2.828542 0.000000 4.612842 5.831889 4.536033 2.455859 3.842474 2.824029 1.412450 2.448496 0.000000 5.109859 6.488663 5.574768 2.839059 4.350727 2.447679 2.450381 1.414720 1.414699 0.000000 1.381374 1.384094 1.253704 3.225088 2.441233 4.299648 3.571056 5.368137 4.803503 5.579742 0.000000 3.617035 1.506111 2.785857 5.531946 4.873635 6.502156 5.627981 7.407582 6.653050 7.476261 2.436812 0.000000 4.292544 2.474774 3.402563 6.417082 5.475226 7.471967 6.588300 8.514307 7.750024 8.639783 3.197630 1.507486 0.000000 5.056252 3.543146 3.649347 6.945851 5.991096 8.144532 6.937366 9.169812 8.116043 9.159003 3.874722 2.522381 1.355991 0.000000 2.048468 4.254128 3.761047 2.178331 1.100907 2.694456 3.431217 4.088197 4.606030 4.869613 3.247441 5.600592 6.072178 6.644766 0.000000 2.126838 3.874841 2.441210 2.179261 1.103348 3.421214 2.709712 4.602037 4.099090 4.872806 2.545080 4.887115 5.292120 5.563360 1.813631 0.000000 3.385735 5.346623 5.191691 2.178894 2.743340 1.096928 3.441008 2.178379 3.920952 3.441754 4.580612 6.765118 7.644814 8.412539 2.477029 3.744094 0.000000 3.446955 4.512725 2.638583 2.174967 2.742531 3.437326 1.095627 3.924070 2.183518 3.446265 3.274478 5.178463 6.021158 6.191569 3.756215 2.500262 4.341281 0.000000 5.387532 7.009198 6.650866 3.449126 4.717736 2.177619 3.924198 1.095657 3.442100 2.180441 6.272028 8.256148 9.384148 10.115062 4.786878 5.552319 2.507916 5.019719 0.000000 5.432106 6.403984 4.927078 3.447049 4.719633 3.919701 2.176236 3.441702 1.095673 2.179775 5.398383 7.023123 8.123524 8.365002 5.560313 4.802600 5.016625 2.514431 4.348057 0.000000 6.171470 7.441909 6.551828 3.934980 5.446647 3.440919 3.443372 2.180547 2.181273 1.095922 6.592054 8.365568 9.585867 10.097928 5.945272 5.948720 4.347244 4.352852 2.512017 2.512134 0.000000 3.892023 2.138018 2.438665 5.381309 4.917943 6.453886 5.199946 7.232941 6.139600 7.096420 2.557785 1.103164 2.172049 2.664083 5.798324 4.811079 6.888552 4.626433 8.149491 6.360027 7.933741 0.000000 4.260127 2.049648 3.755210 6.156864 5.619494 6.968380 6.286150 7.788594 7.184499 7.888195 3.250254 1.102354 2.176750 3.293744 6.299295 5.784046 7.185018 5.951625 8.553537 7.556324 8.714285 1.814383 0.000000 4.555626 2.818263 4.178572 6.892977 5.834739 7.836284 7.256059 8.954362 8.451027 9.232017 3.715266 2.221172 1.098576 2.135351 6.261602 5.751708 7.859548 6.787824 9.754175 8.921383 10.203667 3.129478 2.563860 0.000000 5.823798 4.444296 4.546764 7.779956 6.706800 8.985164 7.831130 10.073376 9.058534 10.108078 4.756043 3.523980 2.143170 1.095772 7.258609 6.210862 9.190982 7.064183 11.014584 9.319355 11.071168 3.757388 4.212078 2.487297 0.000000 5.208253 3.835299 3.366618 6.766013 5.971341 8.039917 6.539975 8.962039 7.644474 8.788822 3.918345 2.776473 2.142576 1.096456 6.753582 5.447089 8.444506 5.691468 9.958139 7.766236 9.680404 2.456384 3.616454 3.117674 1.869824 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H12O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.33567"
                                 y3="-1.344331"
                                 z3="-0.16833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.109464"
                                 y3="-0.656789"
                                 z3="0.988609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.242444"
                                 y3="0.767808"
                                 z3="-0.672971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.950731"
                                 y3="-0.395641"
                                 z3="-0.543448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.769366"
                                 y3="-1.099546"
                                 z3="-1.171183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.984961"
                                 y3="-1.145362"
                                 z3="0.073006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.041377"
                                 y3="1.020481"
                                 z3="-0.567258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-4.091227"
                                 y3="-0.493156"
                                 z3="0.660614">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.148032"
                                 y3="1.673442"
                                 z3="0.019233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.174968"
                                 y3="0.918823"
                                 z3="0.633501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.23019"
                                 y3="-0.302234"
                                 z3="-0.019798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.254314"
                                 y3="0.299538"
                                 z3="1.19628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.403246"
                                 y3="-0.050046"
                                 z3="0.285093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.891672"
                                 y3="0.79317"
                                 z3="-0.657849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.020822"
                                 y3="-2.122362"
                                 z3="-1.491514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.342537"
                                 y3="-0.52183"
                                 z3="-2.008702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.918725"
                                 y3="-2.240049"
                                 z3="0.095869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.23575"
                                 y3="1.599461"
                                 z3="-1.032174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.885375"
                                 y3="-1.080894"
                                 z3="1.134277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.210703"
                                 y3="2.767089"
                                 z3="-0.003307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-5.034303"
                                 y3="1.426247"
                                 z3="1.086391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.898627"
                                 y3="1.329893"
                                 z3="1.026502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.505057"
                                 y3="0.143858"
                                 z3="2.258389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.842845"
                                 y3="-1.047208"
                                 z3="0.423978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.739527"
                                 y3="0.513105"
                                 z3="-1.293005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.448979"
                                 y3="1.782376"
                                 z3="-0.824306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a15" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a26" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                        </bondArray>
                        <formula concise="C11H12O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">180.11589999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12O3/c1-2-8-13-11(12)14-9-10-6-4-3-5-7-10/h2-7H,1,8-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,10,8,9,6,7,12,5,4,11,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:26OOO1C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s8s9;s1s2s3;s2;s12;s13;s5;s5;s6;s7;s8;s9;s10;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.8360966 0.2856043 0.2737263</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= 5886 NPrTT= 30220 LenC2= 5289 LenP2D= 17682.</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= 164 RedAO= T EigKep= 1.12D-03 NBF= 164</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164</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= 158 158 158 158 158 MxSgAt= 26 MxSgA2= 26.</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">-650.923215116995</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-650.863589262318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.059625854678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.069681549165</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.206092286847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.032841250847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.036840298318</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.152216580377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.119375329531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.183235535613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.031018955236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.183433552353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000198016740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.183726579569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000293027216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.183732439878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005860309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.183834283283</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101843405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.183833889986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000393297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.183834670719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000780733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.183834693266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.183834732889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.183834736996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.183834737032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-651.183834737068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</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">-651.183834737</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.480235926548e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.167466301668e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.044761633091e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=93884725.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      101530 IEndB=      101530 NGot=   939524096 MDV=   847885352</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   847885352 LenY=   847858015</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=  13530 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 939523668 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=93790986.</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= 13530 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 7.11D-15 1.23D-09 XBig12= 2.30D+02 6.59D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 7.11D-15 1.23D-09 XBig12= 9.21D+01 4.01D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 7.11D-15 1.23D-09 XBig12= 6.12D-01 1.19D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 7.11D-15 1.23D-09 XBig12= 2.81D-04 1.81D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">52 vectors produced by pass 4 Test12= 7.11D-15 1.23D-09 XBig12= 2.72D-08 1.90D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 7.11D-15 1.23D-09 XBig12= 1.62D-12 8.53D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.11D-15 1.23D-09 XBig12= 4.02D-16 1.83D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.73D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 373 with 81 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 124.35 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">161.425 2.520 121.554 -20.852 -6.977 90.070</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">237.509 8.929 260.344 -52.430 -35.276 165.119</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">PT1020.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Feb  4 14:01:40 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-18.80832 -18.80760 -18.76108 -10.06592 -9.96261 -9.96116 -9.91992 -9.91757 -9.91211 -9.91177 -9.91104 -9.90992 -9.90866 -9.90802 -1.03836 -0.95564 -0.93340 -0.78240 -0.72921 -0.70764 -0.67839 -0.65444 -0.62296 -0.55207 -0.54684 -0.52291 -0.50400 -0.48333 -0.46374 -0.43522 -0.42925 -0.41655 -0.41591 -0.40430 -0.39599 -0.38077 -0.37837 -0.37006 -0.36491 -0.33286 -0.32555 -0.31755 -0.31501 -0.30465 -0.29633 -0.25943 -0.25812 -0.24571 -0.23811 -0.23014 -0.22866</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="113">-0.05539 -0.04655 -0.04159 -0.02245 0.04205 0.07813 0.09295 0.09715 0.10273 0.11319 0.11921 0.12569 0.12827 0.13573 0.13794 0.15290 0.15546 0.15893 0.16926 0.18252 0.18705 0.20811 0.21602 0.22530 0.23029 0.25257 0.25321 0.26521 0.27061 0.27601 0.28329 0.28792 0.29599 0.30238 0.31552 0.32693 0.33314 0.34019 0.34403 0.34842 0.36061 0.36398 0.36775 0.37799 0.38914 0.39513 0.39941 0.40579 0.42344 0.42751 0.43518 0.44676 0.47320 0.48274 0.49317 0.51806 0.52644 0.53634 0.56371 0.60186 0.60798 0.62051 0.63458 0.65366 0.67419 0.72297 0.74046 0.74529 0.78783 0.79878 0.81426 0.82366 0.84945 0.86076 0.90428 0.90472 0.91949 0.93422 0.93833 0.97511 0.98357 1.00698 1.02235 1.03230 1.08029 1.10489 1.12587 1.15786 1.16800 1.18489 1.23385 1.25341 1.31450 1.31961 1.38094 1.48246 1.64126 1.69035 1.74798 22.28441 22.34555 22.38753 22.51613 22.54852 22.55118 22.59061 22.64950 22.66578 22.66743 22.77100 41.48672 41.52002 41.52980</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O C 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="26">-0.227654 -0.235426 -0.291643 0.457879 -0.496638 -0.373527 -0.363100 -0.224639 -0.227321 -0.230926 0.345886 -0.374900 -0.041619 -0.524585 0.227043 0.243030 0.235143 0.267684 0.228203 0.228521 0.230095 0.237000 0.228526 0.233639 0.220387 0.228941</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O O O C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.227654 -0.235426 -0.291643 0.457879 -0.026565 -0.138383 -0.095416 0.003564 0.001200 -0.000831 0.345886 0.090626 0.192020 -0.075257</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">-3.07754716e-02 1.64314232e-01 -3.52025821e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.61424756e+02 2.51973253e+00 1.21554360e+02 -2.08520700e+01 -6.97691235e+00 9.00703498e+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">-8.1744 -3.0550 0.0004 0.0006 0.0009 6.4578 25.2525 33.2535 43.2516</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="72">25.2428 33.1343 43.2300 55.1671 88.2352 107.3431 160.2839 191.1102 268.9041 306.1943 332.7555 371.4206 399.4561 404.1263 451.2647 512.4676 593.1364 617.1412 621.0337 667.4078 698.7755 704.3311 757.6574 816.1302 818.3691 852.1651 858.0180 922.0341 935.6978 963.2470 970.4893 972.4378 981.4528 990.4532 1000.6544 1004.1071 1010.3818 1027.4790 1092.3846 1162.6733 1171.2486 1173.8827 1191.1086 1222.9291 1236.6078 1250.9474 1286.9384 1331.8626 1340.5509 1355.6824 1386.2658 1427.3778 1442.6076 1453.1894 1461.6675 1485.3230 1594.8389 1614.8140 1617.9731 1660.0885 3033.7413 3040.0667 3095.0465 3104.0716 3116.3243 3122.0988 3124.9495 3129.4146 3141.9818 3153.2900 3166.2036 3206.7090</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">4.4698 4.0066 4.5286 4.1994 7.9234 2.6841 5.4325 4.4285 5.9376 4.6726 2.7132 2.2922 2.2338 2.7941 3.0317 3.8179 3.9024 6.1973 6.4682 2.0754 7.2843 1.8833 2.1745 3.5280 5.0377 4.3685 1.3168 1.5122 1.4888 1.8514 1.4607 1.8756 1.4234 5.2358 1.3472 1.2037 4.9556 2.2212 1.5180 2.0584 5.2204 1.0622 1.1557 2.8163 1.1657 1.1778 1.2404 1.2558 1.2097 1.2832 8.1026 1.1552 2.1767 1.1420 1.1317 2.2824 6.1070 6.1655 8.4799 4.6325 1.0572 1.0589 1.0614 1.1030 1.1071 1.0865 1.0987 1.0878 1.0922 1.0963 1.1015 1.1151</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0017 0.0026 0.0050 0.0075 0.0363 0.0182 0.0822 0.0953 0.2530 0.2581 0.1770 0.1863 0.2100 0.2689 0.3637 0.5907 0.8089 1.3907 1.4698 0.5447 2.0956 0.5505 0.7355 1.3845 1.9878 1.8691 0.5712 0.7575 0.7680 1.0121 0.8106 1.0450 0.8078 3.0262 0.7948 0.7150 2.9807 1.3816 1.0673 1.6394 4.2194 0.8624 0.9660 2.4816 1.0502 1.0860 1.2104 1.3125 1.2808 1.3895 9.1742 1.3867 2.6690 1.4209 1.4245 2.9668 9.1519 9.4724 13.0793 7.5219 5.7330 5.7662 5.9904 6.2616 6.3345 6.2398 6.3214 6.2768 6.3530 6.4227 6.5062 6.7561</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">0.3463 0.4924 0.8401 0.0561 1.7741 0.6478 0.7439 2.8327 11.5921 9.6680 8.2591 13.3657 0.5624 0.0864 0.1259 14.0917 23.4248 0.6470 1.1058 1.4388 14.4426 63.5071 86.7020 2.5533 21.3981 165.2156 13.7109 57.6113 3.9541 29.9133 64.3361 4.3618 0.4519 0.3500 0.4630 23.7969 2.1514 4.9427 7.0697 7.8685 945.0910 9.9824 24.3873 21.0993 11.1612 7.3546 2.3865 1.2945 4.8026 21.5282 1.1097 10.2427 9.4894 29.3595 22.6639 7.1392 3.8916 7.1556 144.0405 0.1759 30.5593 29.3889 5.0566 5.1494 5.0243 4.0884 14.0701 2.1705 20.9076 26.0446 18.9597 22.9880</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">8 8 8 6 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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                        y3="-0.257509"
                        z3="2.267882"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.008301"
                        y3="1.100606"
                        z3="-1.428815"/>
                  <atom elementType="H"
                        id="a19"
                        x3="4.818282"
                        y3="-1.101765"
                        z3="0.985969"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.99927"
                        y3="0.266942"
                        z3="-2.718547"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.903364"
                        y3="-0.840799"
                        z3="-1.511007"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.019181"
                        y3="-1.168762"
                        z3="-1.246492"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.539071"
                        y3="-2.521615"
                        z3="-0.154939"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.930211"
                        y3="-0.857495"
                        z3="1.212107"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.942871"
                        y3="0.937094"
                        z3="-0.180953"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.663628"
                        y3="0.636661"
                        z3="-1.511186"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a15" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a26" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">180.11589999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H12O3/c1-2-8-13-11(12)14-9-10-6-4-3-5-7-10/h2-7H,1,8-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,13,10,8,9,6,7,12,5,4,11,3,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.1/rA:26OOO1C3CC3C3C3C3C3C3CC3C3HHHHHHHHHHHH/rB:;;;s1s4;s4;s4;s6;s7;s8s9;s1s2s3;s2;s12;s13;s5;s5;s6;s7;s8;s9;s10;s12;s12;s13;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
