<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000069146</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="4.3999"
                        y3="-0.6593"
                        z3="0.3802"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.0847"
                        y3="2.4240"
                        z3="-0.2470"/>
                  <atom elementType="C" id="a3" x3="0.5254" y3="0.7177" z3="0.0229"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.9891"
                        y3="0.2952"
                        z3="-0.0563"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.8613"
                        y3="1.2119"
                        z3="-0.1058"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.2186"
                        y3="0.3523"
                        z3="-1.1170"/>
                  <atom elementType="C" id="a7" x3="1.0976" y3="0.6328" z3="1.2795"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.1220"
                        y3="-0.2064"
                        z3="0.2623"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.5278"
                        y3="-0.1137"
                        z3="-0.9963"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.4068"
                        y3="0.1669"
                        z3="1.4002"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.7695"
                        y3="-1.0732"
                        z3="0.1012"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.2906"
                        y3="0.7844"
                        z3="-0.1668"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.8514"
                        y3="-1.9525"
                        z3="0.1483"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.3725"
                        y3="-0.0947"
                        z3="-0.1194"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.1528"
                        y3="-1.4632"
                        z3="0.0380"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.0739"
                        y3="-1.0220"
                        z3="-0.8240"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.7615"
                        y3="0.4228"
                        z3="-2.1001"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.5469"
                        y3="0.9222"
                        z3="2.1699"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.0255"
                        y3="-0.3863"
                        z3="-1.9207"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.8644"
                        y3="0.0972"
                        z3="2.3833"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.7760"
                        y3="-1.5016"
                        z3="0.1912"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.4915"
                        y3="1.8453"
                        z3="-0.2903"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.6810"
                        y3="-3.0181"
                        z3="0.2708"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.3862"
                        y3="0.2858"
                        z3="-0.2053"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.9952"
                        y3="-2.1477"
                        z3="0.0747"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.1999"
                        y3="-0.1613"
                        z3="-1.4895"/>
                  <atom elementType="H"
                        id="a27"
                        x3="4.5816"
                        y3="-1.8639"
                        z3="-1.3227"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.0774"
                        y3="-1.3590"
                        z3="-0.5439"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <formula concise="C 14 H 12 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.14859999999993</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/C14H12O2/c1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11/h2-10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,14,11,12,6,7,9,10,4,3,8,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:28OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s3s4;s3;s3;s1;s6s8;s7s8;s4;s4;s11;s12;s13s14;s1;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;/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-10584.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=000069146.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000069146</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 3 3 3 4 4 4 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">8 16 5 5 6 7 5 11 12 9 17 10 18 9 10 19 20 13 21 14 22 15 23 15 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.3609 1.4269 1.2406 1.4777 1.3833 1.3834 1.4542 1.3948 1.3948 1.3949 1.0865 1.3949 1.0862 1.3949 1.3949 1.0847 1.0866 1.395 1.0857 1.3948 1.0868 1.3947 1.0861 1.3949 1.0862 1.0861 1.0952 1.0954 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="46">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">8 5 5 6 5 5 11 2 2 3 3 3 9 3 3 10 1 1 9 6 6 8 7 7 8 4 4 13 4 4 14 11 11 15 12 12 15 13 13 14 1 1 1 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">16 6 7 7 11 12 12 3 4 4 9 17 17 10 18 18 9 10 10 8 19 19 8 20 20 13 21 21 14 22 22 15 23 23 15 24 24 14 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">117.0673 119.1325 119.1951 121.6724 120.0117 119.9921 119.9963 120.3743 118.6935 120.9293 119.1626 121.1773 119.6601 119.1655 121.236 119.5985 120.0189 119.9902 119.9908 120.0058 116.1595 123.8347 120.0029 119.668 120.329 120.007 122.7213 117.2716 120.0017 121.5924 118.4059 119.9921 120.0388 119.9691 119.9988 120.0281 119.9731 120.0041 119.998 119.9978 111.5547 111.5496 107.1721 112.2757 106.969 106.9653</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">16 16 8 8 8 6 6 7 7 5 5 7 7 5 5 6 6 11 11 12 12 5 5 12 12 5 5 11 11 3 3 17 17 3 3 18 18 1 1 10 10 1 1 9 9 4 4 21 21 4 4 22 22 11 11 23 23 12 12 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">8 8 16 16 16 5 5 5 5 6 6 6 6 7 7 7 7 5 5 5 5 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="61">9 10 26 27 28 2 4 2 4 9 17 9 17 10 18 10 18 2 3 2 3 13 21 13 21 14 22 14 22 8 19 8 19 8 20 8 20 6 19 6 19 7 20 7 20 15 23 15 23 15 24 15 24 14 25 14 25 13 25 13 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="61">0.0082 -179.9064 63.2077 -63.2473 179.9839 -90.6371 89.997 89.3299 -90.036 179.971 0.0027 0.0048 -179.9635 -179.9666 -0.0014 -0.0004 179.9647 179.978 -0.6457 -0.0001 179.3762 -179.9823 0.0041 -0.0042 179.9822 179.9975 -0.0198 0.0194 -179.9979 -0.0062 -179.9893 179.9626 -0.0205 -0.0026 179.9802 -179.9684 0.0144 -179.9113 0.0705 0.0032 179.985 179.9157 -0.0669 0.0012 -179.9815 -0.0055 179.9926 -179.9926 0.0055 -0.0248 179.9934 179.9919 0.0101 0.0001 -179.9974 -179.9981 0.0044 0.0151 -179.9874 179.9969 -0.0056</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">146</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">168</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">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7260 NPrTT= 37500 LenC2= 6516 LenP2D= 21921.</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= 184 RedAO= T EigKep= 6.36D-04 NBF= 184</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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 20 out of a maximum of 146</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="78">0.00478 0.01032 0.01648 0.01856 0.01915 0.02141 0.02148 0.02155 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02161 0.02170 0.02208 0.02219 0.02232 0.02257 0.02309 0.02980 0.04455 0.09974 0.10717 0.12828 0.14626 0.15493 0.15906 0.15988 0.16000 0.16001 0.16008 0.16011 0.16035 0.16110 0.16583 0.21603 0.21963 0.22006 0.22439 0.22860 0.23679 0.24087 0.24518 0.25508 0.26238 0.30272 0.32251 0.33697 0.34205 0.34288 0.35181 0.35201 0.35222 0.35258 0.35263 0.35275 0.35306 0.35325 0.35773 0.35948 0.37295 0.39313 0.42187 0.42502 0.42883 0.44486 0.45219 0.45990 0.46320 0.46506 0.46671 0.47092 0.48482 0.49677 0.54735 0.85282</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.80759089D-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">0.00053011 0.00000040</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000034 0.00000031</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="136">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="136">2.64023 2.77350 2.40864 2.82894 2.68336 2.69394 2.84593 2.68566 2.68545 2.65797 2.06955 2.65286 2.06837 2.68502 2.68208 2.06707 2.06738 2.66918 2.06933 2.66241 2.06940 2.67229 2.07047 2.67665 2.07027 2.07094 2.09135 2.09153 2.07773 2.05832 2.06209 2.15302 2.06619 2.14174 2.06000 2.07920 2.09531 2.08307 2.10480 2.12022 2.05937 2.10358 2.10902 2.09357 2.07991 2.17403 2.01212 2.09702 2.08097 2.08844 2.11376 2.09264 2.12104 2.06947 2.09942 2.09252 2.09062 2.10358 2.06404 2.11553 2.09708 2.09120 2.09489 2.09489 2.09391 2.09437 2.09186 2.09539 2.09589 1.94105 1.94076 1.83254 1.91594 1.91604 1.91593 0.01147 -3.12403 1.06224 -1.07875 3.13347 -0.39569 2.74373 2.67872 -0.46505 3.10289 -0.03333 0.02507 -3.11115 -3.08493 0.01644 -0.01067 3.09071 2.57091 -0.56853 -0.49812 2.64563 -3.07831 0.02509 -0.01005 3.09335 3.09724 -0.03559 0.02554 -3.10729 -0.01841 3.12674 3.11768 -0.02036 -0.00996 3.12252 -3.11165 0.02083 -3.13809 -0.00010 -0.00287 3.13512 -3.13051 0.01993 0.01689 -3.11586 -0.01122 3.12425 -3.11467 0.02080 -0.01970 3.12819 3.11287 -0.02244 0.01725 -3.13378 -3.11820 0.01395 -0.00184 -3.13399 3.13346 0.00131</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="136">0.00004 0.00000 -0.00005 0.00002 -0.00001 0.00000 0.00004 0.00002 -0.00003 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00004 -0.00002 0.00000 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00004 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 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 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="136">0.00008 0.00011 -0.00006 -0.00003 -0.00005 0.00001 0.00004 0.00000 -0.00007 0.00003 -0.00003 -0.00002 0.00000 -0.00004 0.00002 -0.00003 -0.00001 -0.00001 -0.00003 0.00003 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00002 -0.00003 -0.00001 0.00002 -0.00007 0.00002 0.00004 0.00006 -0.00006 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00007 0.00009 0.00006 -0.00009 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00004 -0.00004 -0.00002 -0.00002 0.00004 -0.00002 0.00004 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00014 0.00008 0.00003 0.00006 -0.00019 -0.00022 0.00042 0.00035 0.00037 0.00082 0.00084 0.00040 0.00042 -0.00034 -0.00030 0.00006 0.00009 0.00040 0.00048 -0.00002 0.00005 -0.00057 -0.00059 -0.00036 -0.00038 0.00017 0.00021 -0.00005 0.00000 -0.00010 -0.00018 0.00011 0.00002 -0.00005 -0.00006 -0.00009 -0.00010 -0.00001 0.00002 -0.00009 -0.00005 -0.00002 -0.00001 0.00001 0.00002 0.00005 0.00002 0.00002 -0.00001 0.00000 -0.00010 -0.00004 -0.00015 -0.00013 -0.00015 -0.00004 -0.00006 -0.00003 -0.00008 0.00008 0.00003 0.00009 0.00015 0.00011 0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="136">-0.00001 -0.00008 -0.00003 0.00012 0.00000 0.00002 0.00015 0.00007 -0.00006 0.00003 0.00000 -0.00004 -0.00003 -0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00010 -0.00004 0.00002 0.00000 -0.00005 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00002 0.00012 -0.00005 -0.00006 -0.00008 0.00013 -0.00004 -0.00003 -0.00002 0.00005 0.00003 0.00005 -0.00009 0.00003 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00001 -0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00002 0.00004 -0.00007 0.00002 0.00010 -0.00013 0.00002 0.00001 -0.00003 0.00001 -0.00005 0.00004 -0.00002 -0.00002 0.00004 -0.00006 0.00006 0.00010 -0.00006 -0.00001 -0.00002 -0.00124 -0.00094 0.00115 0.00123 0.00116 -0.00001 -0.00004 0.00007 0.00005 0.00003 -0.00006 -0.00005 -0.00014 0.00002 0.00035 0.00011 0.00044 0.00024 0.00027 0.00010 0.00012 -0.00003 -0.00035 0.00012 -0.00020 -0.00010 0.00012 -0.00023 -0.00002 -0.00004 0.00012 0.00006 0.00021 -0.00009 -0.00008 -0.00042 -0.00041 0.00037 0.00021 0.00006 -0.00010 -0.00028 -0.00029 0.00000 0.00000 -0.00004 0.00006 0.00029 0.00038 0.00026 0.00018 0.00004 -0.00004 0.00006 -0.00002 -0.00004 -0.00012 -0.00017 -0.00009 -0.00009 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="136">0.00007 0.00003 -0.00009 0.00009 -0.00004 0.00003 0.00019 0.00007 -0.00014 0.00006 -0.00004 -0.00006 -0.00003 -0.00007 0.00004 -0.00004 -0.00002 -0.00003 -0.00004 0.00013 -0.00005 0.00001 0.00000 -0.00008 -0.00002 -0.00002 0.00000 -0.00002 -0.00004 0.00000 0.00009 -0.00007 -0.00004 -0.00015 0.00015 0.00000 0.00003 -0.00007 0.00005 0.00004 0.00004 -0.00009 0.00001 -0.00005 0.00006 0.00008 -0.00007 -0.00001 -0.00003 0.00000 0.00003 0.00002 0.00003 -0.00006 -0.00001 0.00002 -0.00002 0.00000 0.00015 -0.00015 0.00002 0.00003 -0.00004 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00003 -0.00008 0.00004 -0.00004 0.00002 0.00002 0.00004 -0.00143 -0.00116 0.00157 0.00158 0.00153 0.00080 0.00080 0.00047 0.00047 -0.00031 -0.00036 0.00001 -0.00005 0.00042 0.00083 0.00009 0.00050 -0.00033 -0.00032 -0.00026 -0.00026 0.00014 -0.00014 0.00008 -0.00020 -0.00019 -0.00007 -0.00012 0.00000 -0.00009 0.00006 -0.00003 0.00011 -0.00010 -0.00006 -0.00050 -0.00047 0.00035 0.00020 0.00007 -0.00008 -0.00023 -0.00027 0.00002 -0.00002 -0.00003 -0.00004 0.00024 0.00023 0.00012 0.00002 0.00000 -0.00010 0.00003 -0.00010 0.00004 -0.00009 -0.00008 0.00006 0.00002 0.00016</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="136">2.64030 2.77354 2.40855 2.82902 2.68331 2.69398 2.84612 2.68573 2.68531 2.65804 2.06951 2.65281 2.06834 2.68495 2.68212 2.06703 2.06736 2.66915 2.06929 2.66254 2.06935 2.67231 2.07047 2.67657 2.07026 2.07093 2.09135 2.09151 2.07768 2.05832 2.06218 2.15296 2.06614 2.14159 2.06015 2.07920 2.09533 2.08300 2.10485 2.12026 2.05942 2.10349 2.10902 2.09352 2.07997 2.17412 2.01204 2.09701 2.08095 2.08844 2.11379 2.09267 2.12107 2.06941 2.09941 2.09254 2.09060 2.10358 2.06419 2.11538 2.09710 2.09122 2.09485 2.09490 2.09388 2.09439 2.09185 2.09538 2.09592 1.94097 1.94080 1.83250 1.91595 1.91606 1.91597 0.01004 -3.12519 1.06381 -1.07718 3.13501 -0.39489 2.74453 2.67919 -0.46458 3.10258 -0.03370 0.02508 -3.11120 -3.08451 0.01727 -0.01058 3.09120 2.57058 -0.56885 -0.49838 2.64537 -3.07817 0.02495 -0.00997 3.09315 3.09705 -0.03566 0.02541 -3.10729 -0.01849 3.12680 3.11765 -0.02025 -0.01006 3.12245 -3.11215 0.02036 -3.13774 0.00010 -0.00280 3.13504 -3.13074 0.01966 0.01691 -3.11587 -0.01126 3.12420 -3.11443 0.02103 -0.01957 3.12821 3.11287 -0.02254 0.01729 -3.13388 -3.11816 0.01386 -0.00192 -3.13393 3.13348 0.00147</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">0.000048 0.000013 0.002305 0.000530</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.254341e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">1 1 2 3 3 3 4 4 4 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">8 16 5 5 6 7 5 11 12 9 17 10 18 9 10 19 20 13 21 14 22 15 23 15 24 25 26 27 28</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="29">1.3972 1.4677 1.2746 1.497 1.42 1.4256 1.506 1.4212 1.4211 1.4065 1.0952 1.4038 1.0945 1.4209 1.4193 1.0938 1.094 1.4125 1.095 1.4089 1.0951 1.4141 1.0956 1.4164 1.0955 1.0959 1.1067 1.1068 1.0995</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="46">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">8 5 5 6 5 5 11 2 2 3 3 3 9 3 3 10 1 1 9 6 6 8 7 7 8 4 4 13 4 4 14 11 11 15 12 12 15 13 13 14 1 1 1 26 26 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="46">16 6 7 7 11 12 12 3 4 4 9 17 17 10 18 18 9 10 10 8 19 19 8 20 20 13 21 21 14 22 22 15 23 23 15 24 24 14 25 25 26 27 28 27 28 28</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="46">117.9329 118.1489 123.3591 118.3838 122.7128 118.0294 119.1295 120.0523 119.3512 120.5963 121.4796 117.9935 120.5262 120.8378 119.9529 119.1699 124.563 115.2857 120.1504 119.231 119.659 121.1096 119.8997 121.5264 118.5719 120.288 119.8924 119.7836 120.5263 118.2609 121.2109 120.1539 119.8167 120.0285 120.0284 119.972 119.9986 119.855 120.0573 120.0855 111.2141 111.1976 104.9968 109.7751 109.7809 109.7749</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="60">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">16 16 8 8 8 6 6 7 7 5 5 7 7 5 5 6 6 11 11 12 12 5 5 12 12 5 5 11 11 3 3 17 17 3 3 18 18 1 1 10 10 1 1 9 9 4 4 21 21 4 4 22 22 11 11 23 23 12 12 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">8 8 16 16 16 5 5 5 5 6 6 6 6 7 7 7 7 5 5 5 5 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">9 10 26 27 28 2 4 2 4 9 17 9 17 10 18 10 18 2 3 2 3 13 21 13 21 14 22 14 22 8 19 8 19 8 20 8 20 6 19 6 19 7 20 7 20 15 23 15 23 15 24 15 24 14 25 14 25 13 25 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">0.6569 -178.9937 60.8618 -61.808 179.5347 -22.6716 157.2039 153.4792 -26.6452 177.7825 -1.9098 1.4364 -178.2558 -176.7535 0.9421 -0.6112 177.0845 147.3021 -32.5743 -28.5402 151.5834 -176.3742 1.4376 -0.5757 177.2361 177.4587 -2.039 1.4632 -178.0345 -1.0545 179.1488 178.63 -1.1666 -0.5708 178.9069 -178.2842 1.1935 -179.7992 -0.0056 -0.1645 179.6291 -179.365 1.142 0.9677 -178.5253 -0.6431 179.0061 -178.4574 1.1919 -1.1286 179.2318 178.3542 -1.2854 0.9886 -179.5521 -178.6599 0.7993 -0.1053 -179.5644 179.5342</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="4.3999"
                                 y3="-0.6593"
                                 z3="0.3802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.0847"
                                 y3="2.4240"
                                 z3="-0.2470">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a3" x3="0.5254" y3="0.7177" z3="0.0229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.9891"
                                 y3="0.2952"
                                 z3="-0.0563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.8613"
                                 y3="1.2119"
                                 z3="-0.1058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.2186"
                                 y3="0.3523"
                                 z3="-1.1170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.0976" y3="0.6328" z3="1.2795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.1220"
                                 y3="-0.2064"
                                 z3="0.2623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.5278"
                                 y3="-0.1137"
                                 z3="-0.9963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.4068"
                                 y3="0.1669"
                                 z3="1.4002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.7695"
                                 y3="-1.0732"
                                 z3="0.1012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.2906"
                                 y3="0.7844"
                                 z3="-0.1668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.8514"
                                 y3="-1.9525"
                                 z3="0.1483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.3725"
                                 y3="-0.0947"
                                 z3="-0.1194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.1528"
                                 y3="-1.4632"
                                 z3="0.0380">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.0739"
                                 y3="-1.0220"
                                 z3="-0.8240">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.7615"
                                 y3="0.4228"
                                 z3="-2.1001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.5469"
                                 y3="0.9222"
                                 z3="2.1699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.0255"
                                 y3="-0.3863"
                                 z3="-1.9207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.8644"
                                 y3="0.0972"
                                 z3="2.3833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.7760"
                                 y3="-1.5016"
                                 z3="0.1912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.4915"
                                 y3="1.8453"
                                 z3="-0.2903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.6810"
                                 y3="-3.0181"
                                 z3="0.2708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.3862"
                                 y3="0.2858"
                                 z3="-0.2053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.9952"
                                 y3="-2.1477"
                                 z3="0.0747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.1999"
                                 y3="-0.1613"
                                 z3="-1.4895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.5816"
                                 y3="-1.8639"
                                 z3="-1.3227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.0774"
                                 y3="-1.3590"
                                 z3="-0.5439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 12 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12O2/c1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11/h2-10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,14,11,12,6,7,9,10,4,3,8,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:28OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s3s4;s3;s3;s1;s6s8;s7s8;s4;s4;s11;s12;s13s14;s1;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 6.323050 0.000000 4.127414 2.361510 0.000000 6.474637 2.320796 2.550978 0.000000 5.605159 1.240577 1.477746 1.454208 0.000000 3.658635 3.217768 1.383263 3.379006 2.467270 0.000000 3.658340 3.209522 1.383353 3.380244 2.468137 2.415892 0.000000 1.360899 4.987456 2.766515 5.145527 4.244261 2.416101 2.416019 0.000000 2.386879 4.477893 2.395746 4.631758 3.746492 1.394894 2.789624 1.394898 0.000000 2.386515 4.471950 2.395830 4.632687 3.747071 2.789711 1.394861 1.394876 2.415903 0.000000 6.189560 3.580587 2.912047 1.394829 2.467663 3.527719 3.538233 4.970319 4.537834 4.546068 0.000000 7.843932 2.749675 3.821294 1.394786 2.467382 4.628442 4.622885 6.502865 5.945455 5.941141 2.415833 0.000000 7.369362 4.736163 4.306794 2.416108 3.746798 4.845409 4.853657 6.224417 5.798887 5.805840 1.394953 2.789768 0.000000 8.804736 4.143641 4.966857 2.415905 3.746454 5.696965 5.692818 7.505045 6.955822 6.952448 2.789576 1.394837 2.415953 0.000000 8.597211 4.960321 5.161599 2.789706 4.243915 5.786364 5.788025 7.385971 6.893573 6.895010 2.415826 2.415996 1.394712 1.394932 0.000000 1.426858 7.080692 4.942939 7.225673 6.382219 4.103400 4.793124 2.378059 2.708749 3.670691 6.905848 8.582532 8.038755 9.517921 9.277375 0.000000 4.534400 3.293514 2.156348 3.429169 2.689496 1.086460 3.402758 3.398351 2.150819 3.876158 3.672833 4.504211 4.873438 5.527109 5.681445 4.723629 0.000000 4.533186 3.280080 2.156824 3.432257 2.691796 3.402893 1.086202 3.397619 3.875807 2.149917 3.691456 4.495060 4.888682 5.520460 5.685271 5.765161 4.304457 0.000000 2.694002 5.252885 3.353639 5.393203 4.577698 2.111007 3.872550 2.192525 1.084680 3.423039 5.248994 6.658815 6.424305 7.619719 7.518258 2.408902 2.410917 4.958693 0.000000 2.634855 5.284682 3.380448 5.435744 4.617252 3.876317 2.151005 2.158048 3.402863 1.086619 5.296305 6.697707 6.470461 7.659834 7.561506 4.052317 4.962769 2.469204 4.334068 0.000000 5.247393 3.962026 2.578228 2.182054 2.731038 3.021053 3.041453 4.108163 3.775118 3.791542 1.085665 3.417188 2.124250 3.874358 3.380492 5.956675 3.364116 3.397076 4.489479 4.540262 0.000000 8.306430 2.475774 4.183905 2.171353 2.711676 5.009743 4.999427 6.946454 6.369308 6.361192 3.411187 1.086794 3.876259 2.137514 3.389878 9.048333 4.836000 4.818026 7.078809 7.113470 4.336764 0.000000 7.464252 5.694975 4.929367 3.400541 4.620177 5.337833 5.350174 6.448297 6.096940 6.107821 2.154584 3.875837 1.086069 3.399955 2.153626 8.082170 5.414034 5.436164 6.655313 6.702180 2.436213 4.962298 0.000000 9.849050 4.803805 5.931747 3.400379 4.619771 6.667758 6.660683 8.535243 7.963459 7.957551 3.875738 2.154443 3.400034 1.086161 2.153943 10.559679 6.434536 6.422480 8.611098 8.649209 4.960439 2.455433 4.296572 0.000000 9.517172 6.024611 6.220147 3.875766 5.329974 6.803048 6.804773 8.348220 7.866367 7.867905 3.400058 3.400176 2.153926 2.154121 1.086059 10.171609 6.669094 6.673007 8.450786 8.493675 4.269973 4.282334 2.480236 2.480565 0.000000 2.093748 6.908240 4.991087 7.344670 6.366981 4.031537 5.012666 2.718181 2.717652 4.032306 7.206554 8.644795 8.409175 9.670184 9.565626 1.095249 4.518119 6.017939 2.228132 4.529897 6.350790 9.000275 8.565544 10.673077 10.503931 0.000000 2.093787 7.186805 4.992800 7.031328 6.369188 4.032818 5.014301 2.718449 2.718057 4.033372 6.556613 8.385770 7.577676 9.206188 8.848831 1.095380 4.519570 6.019918 2.227634 4.530908 5.579161 8.944214 7.524412 10.258013 9.682374 1.819056 0.000000 2.039006 8.105240 5.954717 8.248791 7.412625 5.183139 5.664844 3.273047 3.788812 4.425065 7.878558 9.617473 8.975236 10.534660 10.247266 1.095006 5.818536 6.569248 3.486519 4.583927 6.894186 10.094340 8.951308 11.585946 11.117877 1.760299 1.760361 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
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                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="184">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="184">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="184">1.13221 0.85947 0.93924 0.88078 1.05870 1.27063 1.14506 0.22229 0.42834 0.29964 1.13250 0.85917 0.97565 0.85724 1.35115 1.08723 0.94328 0.43428 0.21070 0.34056 1.17421 0.81383 0.75460 0.38037 0.90741 0.82727 0.93199 -0.08235 0.17873 -0.22231 1.17430 0.81381 0.76057 0.38972 0.92566 0.92883 0.79235 -0.10924 -0.21488 0.23336 1.17451 0.81358 0.79177 0.36842 0.95853 0.87860 0.68229 0.08759 0.08007 0.20404 1.17434 0.81394 0.75020 0.55047 0.91008 0.78448 0.94362 0.09781 0.21499 0.16901 1.17434 0.81399 0.75250 0.53039 0.91089 0.78711 0.94021 0.08840 0.22715 0.13808 1.17438 0.81400 0.77839 0.26393 0.78362 0.81686 0.97088 -0.00728 0.15754 -0.09448 1.17426 0.81407 0.74698 0.51457 0.91862 0.82027 0.92572 0.08473 0.26489 0.11387 1.17430 0.81409 0.74884 0.52550 0.91109 0.80591 0.93301 0.07829 0.21801 0.14761 1.17436 0.81390 0.75651 0.55427 0.95735 0.93042 0.74063 0.15605 0.04533 0.21680 1.17436 0.81398 0.75545 0.54148 0.92328 0.96784 0.73430 0.04745 0.19726 0.20670 1.17437 0.81409 0.75560 0.51016 0.92270 0.94676 0.75886 -0.04279 0.16500 0.24363 1.17438 0.81410 0.75557 0.51913 0.94833 0.92233 0.75605 0.14038 -0.03770 0.23949 1.17441 0.81409 0.75966 0.51835 0.94099 0.93419 0.74073 0.08267 0.03888 0.22947 1.17427 0.81430 0.74877 0.67966 0.91752 0.95623 0.79438 0.19753 0.17827 0.10458 0.51943 0.22833 0.51865 0.22474 0.51979 0.22588 0.51509 0.22845 0.51793 0.21995 0.51400 0.20330 0.52018 0.24410 0.51998 0.24178 0.52014 0.24153 0.51642 0.25753 0.51673 0.26094 0.51625 0.23153</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.4387 -3.8610 -1.1879</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0634</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-73.1904 -98.3925 -88.7319</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.2461 -8.2986 2.7069</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.5812 -11.6209 -1.9603 0.2461 -8.2986 2.7069</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-20.3523 -31.1717 7.4465 -10.5208 -23.3458 -42.9374 17.6038 9.3852 4.3871 10.4504</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4225.2601 -799.9996 -363.0472 -67.6870 -168.1271 58.6938 -1.8378 32.7962 1.0615 -888.9443 -909.9413 -202.4417 27.9054 -7.4465 -6.2733</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="4.458304"
                                 y3="-0.730749"
                                 z3="0.499193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.078966"
                                 y3="1.662533"
                                 z3="-1.753497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.481742"
                                 y3="0.304953"
                                 z3="-0.529604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.103209"
                                 y3="0.084509"
                                 z3="-0.258441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.904286"
                                 y3="0.736763"
                                 z3="-0.894985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.528425"
                                 y3="0.559303"
                                 z3="-1.454851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.815952"
                                 y3="-0.274858"
                                 z3="0.729118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.17391"
                                 y3="-0.359889"
                                 z3="0.093207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.863328"
                                 y3="0.225096"
                                 z3="-1.163833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.145621"
                                 y3="-0.59877"
                                 z3="1.041873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.117259"
                                 y3="-1.281897"
                                 z3="0.132105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.290933"
                                 y3="0.85367"
                                 z3="-0.127411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.294618"
                                 y3="-1.861353"
                                 z3="0.654718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.459418"
                                 y3="0.279712"
                                 z3="0.411274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.464126"
                                 y3="-1.080781"
                                 z3="0.805342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.569388"
                                 y3="-0.488563"
                                 z3="-0.428659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.268361"
                                 y3="1.031558"
                                 z3="-2.408114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.036424"
                                 y3="-0.437755"
                                 z3="1.479984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.644246"
                                 y3="0.421622"
                                 z3="-1.904136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.41714"
                                 y3="-1.027734"
                                 z3="2.010959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.222573"
                                 y3="-1.898084"
                                 z3="-0.005625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.273394"
                                 y3="1.895904"
                                 z3="-0.463028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.301511"
                                 y3="-2.919685"
                                 z3="0.938138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.366384"
                                 y3="0.884558"
                                 z3="0.519825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.374593"
                                 y3="-1.5301"
                                 z3="1.217836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.673734"
                                 y3="0.589545"
                                 z3="-0.65575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.437391"
                                 y3="-1.058128"
                                 z3="-1.368425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.464703"
                                 y3="-0.845782"
                                 z3="0.100186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 12 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12O2/c1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11/h2-10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,14,11,12,6,7,9,10,4,3,8,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:28OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s3s4;s3;s3;s1;s6s8;s7s8;s4;s4;s11;s12;s13s14;s1;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 6.439236 0.000000 4.236054 2.403486 0.000000 6.655231 2.403004 2.608466 0.000000 5.731902 1.274600 1.497009 1.506001 0.000000 3.750561 2.846892 1.419972 3.852998 2.502604 0.000000 3.677965 3.675265 1.425573 3.102566 2.572996 2.444005 0.000000 1.397151 5.058404 2.842126 5.307459 4.337148 2.439060 2.443681 0.000000 2.494642 4.237406 2.465883 5.050346 3.811693 1.406539 2.832837 1.420851 0.000000 2.379164 4.829652 2.460640 4.495580 3.851883 2.820583 1.403836 1.419298 2.461503 0.000000 6.608824 3.647357 3.116209 1.421193 2.569281 4.381719 3.158209 5.371041 5.362531 4.412084 0.000000 7.934336 2.862030 3.833526 1.421079 2.509765 5.007490 4.344390 6.581458 6.272496 5.747428 2.450613 0.000000 7.836470 4.808991 4.511806 2.457579 3.855577 5.794101 4.406732 6.664198 6.751348 5.598233 1.412469 2.825436 0.000000 8.975217 4.245690 5.030004 2.457304 3.814993 6.278125 5.313953 7.666677 7.490431 6.692975 2.828827 1.408888 2.449527 0.000000 8.934540 5.052993 5.306971 2.839624 4.343621 6.611279 5.341774 7.704960 7.698997 6.631518 2.449791 2.447143 1.414117 1.416422 0.000000 1.467675 7.112174 5.150146 7.695852 6.605100 4.298892 4.897068 2.455040 2.893536 3.727840 7.747799 8.966473 9.034870 10.093200 10.126445 0.000000 4.661963 2.517259 2.162295 4.109194 2.663992 1.095157 3.428355 3.438582 2.177737 3.915349 4.823609 5.101020 6.210527 6.428193 6.902874 4.972710 0.000000 4.538812 4.013814 2.188234 2.805871 2.811567 3.439978 1.094532 3.431185 3.926898 2.160227 2.677257 3.914435 3.715311 4.676483 4.596039 5.853135 4.335188 0.000000 2.786869 4.885824 3.450273 5.987920 4.669779 2.167374 3.926621 2.195758 1.093848 3.459197 6.343752 7.172176 7.739996 8.429153 8.680102 2.590684 2.504166 5.020675 0.000000 2.557340 5.799260 3.460676 5.178881 4.752876 3.914120 2.184889 2.167138 3.442088 1.094011 4.914821 6.379216 5.929459 7.180212 6.986282 4.022327 5.008850 2.509545 4.351366 0.000000 5.821501 3.969090 2.834187 2.184058 2.799051 3.963206 2.707451 4.658848 4.748045 3.759016 1.095043 3.444574 2.175034 3.923488 3.439958 6.949564 4.534259 2.434064 5.715882 4.251073 0.000000 8.222185 2.556421 4.078798 2.166181 2.672614 5.082094 4.780812 6.853154 6.398600 6.152548 3.433547 1.095079 3.920049 2.187038 3.447791 9.158693 5.015773 4.491788 7.218312 6.859332 4.336983 0.000000 8.074579 5.760323 5.183199 3.448609 4.740953 6.415452 4.898193 7.014095 7.232784 5.921879 2.175888 3.920932 1.095646 3.443032 2.179650 9.298996 6.906044 4.194685 8.215009 6.118282 2.501267 5.015371 0.000000 9.956612 4.914793 5.969741 3.448780 4.683359 7.179382 6.293594 8.641022 8.426017 7.674830 3.924368 2.174251 3.442446 1.095541 2.181318 11.062377 7.253569 5.644533 9.342448 8.152519 5.019000 2.523773 4.348672 0.000000 9.891475 6.121613 6.381036 3.935519 5.439332 7.691588 6.335403 8.701212 8.753080 7.579707 3.442476 3.440013 2.180167 2.182546 1.095897 11.116046 7.989896 5.526396 9.741426 7.848090 4.344139 4.356357 2.511344 2.513535 0.000000 2.134090 6.924977 5.201317 7.803445 6.584015 4.221737 5.124754 2.776956 2.879124 4.091650 8.051248 8.984106 9.389120 10.193886 10.377909 1.106695 4.761667 6.115225 2.388616 4.509139 7.360028 9.044049 9.767814 11.106449 11.404769 0.000000 2.133960 7.072000 5.207693 7.707031 6.607772 4.231260 5.135260 2.783389 2.883456 4.105641 7.705479 9.021015 8.999236 10.144159 10.137347 1.106792 4.777924 6.137486 2.385795 4.532447 6.849662 9.242500 9.227893 11.138270 11.127017 1.810687 0.000000 2.048920 8.163009 6.125084 8.625727 7.602421 5.362764 5.712258 3.326479 3.964142 4.427443 8.593095 9.905168 9.827677 10.986351 10.954075 1.099486 6.067779 6.587343 3.684915 4.479612 7.759687 10.132353 10.019090 11.964313 11.911606 1.804780 1.804793 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4980354 0.2372000 0.2122154</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= 179 179 179 179 180 MxSgAt= 28 MxSgA2= 28.</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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= 7260 NPrTT= 37500 LenC2= 6451 LenP2D= 21569.</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= 184 RedAO= T EigKep= 6.71D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28.</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">-689.954364848224</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.037523618484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.083158770261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.108191593595</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.070667975110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.554866196915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.553325396680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.144656758294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.589790561379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.195496149001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.050839390707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.197260826675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001764677673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.197537481240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000276654565</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.197573916641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036435402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.197577078541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003161899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.197525764484</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000051314056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.197525925805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000161320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.197525929456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.197526053478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000124022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.197526069511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.197526069996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000485</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.197526070017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.197526070023</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-690.197526070</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.879159763726e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.575550965023e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.213943217924e+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=148136812.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122382 IEndB=      122382 NGot=   939524096 MDV=   794553005</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794553005 LenY=   794518708</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=  17020 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.72580112e-01 -1.51904565e+00 -4.67337433e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="28">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="28">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021050468 -0.005222467 0.027708507</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001847269 0.047055460 -0.005632170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023384237 0.002860206 -0.004889002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006242020 -0.009787276 0.000867591</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001083816 -0.002362191 0.001668922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007058026 -0.003691686 -0.009164988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010831019 -0.002694720 0.014615795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005315692 0.001053981 -0.012754049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009856056 0.002061851 -0.020295037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003481369 0.000972167 0.018997146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002582034 -0.018443445 0.002127347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018363200 0.008898525 -0.001772839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001516030 -0.010698760 0.001210190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007443679 0.007098728 -0.001128881</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009659393 -0.010172621 0.000676271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018663866 -0.007143549 -0.004495066</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003511155 0.000737350 -0.004607950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003457525 0.001639862 0.004190748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006328392 -0.002253617 -0.001603178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004936322 -0.001216928 0.003608158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007941398 0.003180633 0.000074255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005403935 0.005962688 -0.000419151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000954820 -0.006365633 0.000747610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005871949 0.002413191 -0.000500462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005318589 -0.004413659 0.000251826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002497267 0.004318534 -0.007720398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005094384 -0.003038486 -0.007106615</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003546880 -0.000748137 0.005345422</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047055460</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.009772799</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">-690.223451190391</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.223495125970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043935578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.223494982298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000143672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.223495311410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000329112</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.223495355453</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000044043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.223495365808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.223495366061</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000253</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.223495366096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.223495366087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-690.223495366</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">6.867486670068e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.531129728562e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.192488787704e+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=148136812.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122382 IEndB=      122382 NGot=   939524096 MDV=   794553005</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794553005 LenY=   794518708</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=  17020 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="184">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184</array>
                     <array dataType="xsd:string" dictRef="x:label" size="184">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="184">-18.806806 -18.743717 -9.982390 -9.979984 -9.961087 -9.920284 -9.919987 -9.917986 -9.917226 -9.917097 -9.916902 -9.916471 -9.914880 -9.913735 -9.913333 -9.911257 -0.982574 -0.937180 -0.788399 -0.782768 -0.708939 -0.694909 -0.684949 -0.681394 -0.648637 -0.587096 -0.561686 -0.554416 -0.544500 -0.505845 -0.488594 -0.470278 -0.440844 -0.429189 -0.424018 -0.411204 -0.407730 -0.394885 -0.386456 -0.382220 -0.380409 -0.370426 -0.354088 -0.345351 -0.338482 -0.326993 -0.321033 -0.310380 -0.304665 -0.289348 -0.282078 -0.239866 -0.234162 -0.233098 -0.207669 -0.195117 -0.095785 -0.050680 -0.044264 -0.041413 0.010677 0.033282 0.081832 0.086398 0.090605 0.097859 0.110835 0.124390 0.133623 0.136600 0.146912 0.149104 0.152617 0.154416 0.159619 0.165957 0.179693 0.190606 0.201352 0.202561 0.214376 0.220819 0.221739 0.229798 0.248319 0.264662 0.267208 0.277456 0.282248 0.284678 0.291042 0.294624 0.302851 0.325833 0.327723 0.333002 0.340112 0.352222 0.359917 0.361464 0.363935 0.368158 0.377537 0.383640 0.386140 0.391378 0.395824 0.405179 0.414027 0.416129 0.422111 0.430980 0.434650 0.439548 0.456311 0.466793 0.480731 0.487608 0.504696 0.514215 0.530881 0.538999 0.567274 0.584430 0.599334 0.614198 0.617492 0.631916 0.646314 0.655713 0.667533 0.679147 0.704034 0.744054 0.772703 0.776620 0.796586 0.813609 0.843312 0.854851 0.899699 0.901685 0.913533 0.922140 0.943689 0.957045 0.978318 0.984277 1.004013 1.030347 1.038262 1.049729 1.069715 1.089575 1.096340 1.123165 1.127193 1.150738 1.173600 1.200927 1.256763 1.284440 1.327080 1.364218 1.472031 1.486868 1.668843 1.771507 22.251041 22.403470 22.500710 22.506924 22.547070 22.550158 22.565653 22.597060 22.644251 22.669041 22.686443 22.716124 22.769305 22.775428 41.543192 41.555769</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="184">29.116377 29.117307 15.955130 15.957022 15.958259 15.953545 15.954369 15.954290 15.953311 15.956118 15.954438 15.954402 15.955832 15.954303 15.955687 15.954552 2.545199 2.594217 1.557405 1.508469 1.698162 1.599447 1.662527 1.633384 1.658585 1.660839 1.505219 1.505632 1.567162 1.327150 1.426176 1.339801 1.359681 1.453408 1.173338 1.305642 1.353047 1.312880 1.257525 1.415381 1.190305 1.680590 1.277629 1.425580 1.585912 1.473883 1.286491 1.631264 1.423973 1.978730 1.651351 1.139234 1.191973 1.299363 1.812235 2.300599 1.805007 1.386006 1.488845 1.450514 1.829185 1.923773 1.220831 1.592154 1.353460 1.199857 1.785991 1.147854 1.227912 1.294026 1.553560 1.324194 1.311967 1.320398 1.188684 1.557349 1.642920 1.894641 1.216824 1.027818 1.133610 1.356133 1.140584 1.213284 1.336294 1.469404 1.741221 1.740148 1.538723 1.735889 1.570239 1.574289 1.274357 1.602061 1.926924 1.335161 1.921989 1.692318 1.639907 1.479639 2.015466 1.725173 1.664435 1.413754 1.583203 1.837896 1.727172 1.803376 1.887934 2.000202 1.634604 2.085377 2.220295 1.944486 1.752177 1.760696 1.917335 1.795411 2.353492 2.079291 2.432415 2.002001 1.957236 2.108678 2.173253 2.910176 3.271488 2.694408 1.807722 2.052415 2.545131 2.247932 2.894170 2.627670 2.751795 2.467133 2.399294 2.625944 2.325825 2.849291 2.844254 2.740399 2.819956 2.701719 2.843738 2.897357 2.955545 2.823752 2.874064 2.958632 2.653017 3.036143 2.686657 2.906492 2.896157 2.701693 2.987478 2.745647 2.567238 2.564694 2.669824 2.725019 2.703919 2.774844 2.951029 2.910692 5.173015 5.374668 57.412027 57.405884 57.395548 57.409422 57.406228 57.406680 57.407124 57.402187 57.396929 57.392915 57.390503 57.398350 57.380138 57.383391 105.841897 105.844071</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.867486670068D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3452.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jun  3 14:36:13 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.236359 -0.191762 0.336251 0.305523 -0.039402 -0.408946 -0.363050 0.342153 -0.377984 -0.356649 -0.345638 -0.362102 -0.248372 -0.232047 -0.233436 -0.565527 0.252242 0.256610 0.254325 0.256465 0.262121 0.282703 0.235718 0.238237 0.238333 0.226052 0.222329 0.252213</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-9.92028 -9.91999 -9.91799 -9.91723 -9.91710 -9.91690 -9.91647 -9.91488 -9.91373 -9.91333 -9.91126 -0.98257 -0.93718 -0.78840 -0.78277 -0.70894 -0.69491 -0.68495 -0.68139 -0.64864 -0.58710 -0.56169 -0.55442 -0.54450 -0.50585 -0.48859 -0.47028 -0.44084 -0.42919 -0.42402 -0.41120 -0.40773 -0.39489 -0.38646 -0.38222 -0.38041 -0.37043 -0.35409 -0.34535 -0.33848 -0.32699 -0.32103 -0.31038 -0.30467 -0.28935 -0.28208 -0.23987 -0.23416 -0.23310 -0.20767 -0.19512</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="128">-0.09578 -0.05068 -0.04426 -0.04141 0.01068 0.03328 0.08183 0.08640 0.09061 0.09786 0.11084 0.12439 0.13362 0.13660 0.14691 0.14910 0.15262 0.15442 0.15962 0.16596 0.17969 0.19061 0.20135 0.20256 0.21438 0.22082 0.22174 0.22980 0.24832 0.26466 0.26721 0.27746 0.28225 0.28468 0.29104 0.29462 0.30285 0.32583 0.32772 0.33300 0.34011 0.35222 0.35992 0.36146 0.36394 0.36816 0.37754 0.38364 0.38614 0.39138 0.39582 0.40518 0.41403 0.41613 0.42211 0.43098 0.43465 0.43955 0.45631 0.46679 0.48073 0.48761 0.50470 0.51421 0.53088 0.53900 0.56727 0.58443 0.59933 0.61420 0.61749 0.63192 0.64631 0.65571 0.66753 0.67915 0.70403 0.74405 0.77270 0.77662 0.79659 0.81361 0.84331 0.85485 0.89970 0.90169 0.91353 0.92214 0.94369 0.95705 0.97832 0.98428 1.00401 1.03035 1.03826 1.04973 1.06972 1.08957 1.09634 1.12316 1.12719 1.15074 1.17360 1.20093 1.25676 1.28444 1.32708 1.36422 1.47203 1.48687 1.66884 1.77151 22.25104 22.40347 22.50071 22.50692 22.54707 22.55016 22.56565 22.59706 22.64425 22.66904 22.68644 22.71612 22.76930 22.77543 41.54319 41.55577</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="184">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="184">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="184">-18.80681 -18.74372 -9.98239 -9.97998 -9.96109 -9.92028 -9.91999 -9.91799 -9.91723 -9.91710 -9.91690 -9.91647 -9.91488 -9.91373 -9.91333 -9.91126 -0.98257 -0.93718 -0.78840 -0.78277 -0.70894 -0.69491 -0.68495 -0.68139 -0.64864 -0.58710 -0.56169 -0.55442 -0.54450 -0.50585 -0.48859 -0.47028 -0.44084 -0.42919 -0.42402 -0.41120 -0.40773 -0.39489 -0.38646 -0.38222 -0.38041 -0.37043 -0.35409 -0.34535 -0.33848 -0.32699 -0.32103 -0.31038 -0.30467 -0.28935 -0.28208 -0.23987 -0.23416 -0.23310 -0.20767 -0.19512 -0.09578 -0.05068 -0.04426 -0.04141 0.01068 0.03328 0.08183 0.08640 0.09061 0.09786 0.11084 0.12439 0.13362 0.13660 0.14691 0.14910 0.15262 0.15442 0.15962 0.16596 0.17969 0.19061 0.20135 0.20256 0.21438 0.22082 0.22174 0.22980 0.24832 0.26466 0.26721 0.27746 0.28225 0.28468 0.29104 0.29462 0.30285 0.32583 0.32772 0.33300 0.34011 0.35222 0.35992 0.36146 0.36394 0.36816 0.37754 0.38364 0.38614 0.39138 0.39582 0.40518 0.41403 0.41613 0.42211 0.43098 0.43465 0.43955 0.45631 0.46679 0.48073 0.48761 0.50470 0.51421 0.53088 0.53900 0.56727 0.58443 0.59933 0.61420 0.61749 0.63192 0.64631 0.65571 0.66753 0.67915 0.70403 0.74405 0.77270 0.77662 0.79659 0.81361 0.84331 0.85485 0.89970 0.90169 0.91353 0.92214 0.94369 0.95705 0.97832 0.98428 1.00401 1.03035 1.03826 1.04973 1.06972 1.08957 1.09634 1.12316 1.12719 1.15074 1.17360 1.20093 1.25676 1.28444 1.32708 1.36422 1.47203 1.48687 1.66884 1.77151 22.25104 22.40347 22.50071 22.50692 22.54707 22.55016 22.56565 22.59706 22.64425 22.66904 22.68644 22.71612 22.76930 22.77543 41.54319 41.55577</array>
                        <matrix cols="184"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="184">0.58056 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12423 0.00077 0.01777 -0.00948 0.01064 0.00455 0.00605 -0.00222 0.03222 0.02304 -0.00990 0.01593 0.01982 -0.00179 -0.01767 -0.00449 -0.01178 -0.00644 0.00048 0.00406 -0.00201 -0.00030 -0.00303 -0.01049 -0.00055 -0.00992 0.00053 -0.00740 0.00655 -0.01781 0.00130 -0.01300 -0.00151 -0.03340 -0.00307 0.00023 -0.00090 -0.00026 0.00082 0.00127 -0.00025 0.00074 -0.00006 0.00103 0.00020 -0.06077 -0.00574 0.00207 -0.00140 -0.00168 -0.00096 0.00491 0.00393 -0.01277 0.01365 -0.00636 -0.00367 -0.00310 -0.00037 -0.00757 0.01535 -0.01084 -0.00925 -0.00659 -0.00457 0.00129 -0.00196 -0.01001 -0.00474 0.00025 -0.02378 -0.00004 -0.00080 -0.00131 -0.02127 -0.00813 -0.00191 -0.00045 -0.00144 -0.00116 -0.00167 -0.00601 0.00334 -0.00070 -0.00050 0.00103 0.00225 0.00264 0.00353 0.00164 -0.00343 0.00140 0.00051 0.00130 0.00123 0.00277 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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">7   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="184">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="184">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="184">1.13233 0.85935 0.94635 0.90021 0.96840 1.27739 1.18263 0.15820 0.45871 0.37525 1.13254 0.85915 0.97438 0.87648 1.34225 1.01192 1.00689 0.45193 0.28373 0.29661 1.17433 0.81391 0.74949 0.45916 0.89973 0.82196 0.89368 -0.08443 0.17106 -0.19337 1.17437 0.81387 0.75369 0.45834 0.89844 0.90461 0.79787 -0.07712 -0.19742 0.18111 1.17459 0.81370 0.78607 0.40552 0.93319 0.77777 0.76648 0.05859 0.12952 0.14415 1.17441 0.81396 0.75377 0.58040 0.91035 0.76577 0.92407 0.05047 0.19921 0.19170 1.17441 0.81396 0.75435 0.56116 0.93377 0.76494 0.90597 0.10737 0.21224 0.11025 1.17450 0.81399 0.77966 0.32487 0.78483 0.80798 0.92538 -0.05914 0.16002 -0.03604 1.17431 0.81410 0.74473 0.54364 0.93323 0.81714 0.88947 0.10013 0.24224 0.09835 1.17434 0.81410 0.74857 0.54861 0.90752 0.81096 0.91218 0.03806 0.23899 0.17067 1.17440 0.81397 0.75412 0.56378 0.92763 0.91072 0.76764 0.15941 0.08769 0.21683 1.17441 0.81400 0.75556 0.56005 0.89470 0.94168 0.76609 0.04834 0.21225 0.19478 1.17441 0.81414 0.75487 0.52465 0.89838 0.92858 0.77904 -0.02023 0.15822 0.22502 1.17441 0.81414 0.75475 0.53301 0.92101 0.90717 0.77765 0.12953 0.01297 0.20767 1.17444 0.81414 0.75799 0.53543 0.91815 0.90540 0.77077 0.11560 0.01503 0.22407 1.17435 0.81431 0.74889 0.68940 0.79984 0.96359 0.87152 0.13117 0.19004 0.15366 0.51041 0.21763 0.51506 0.21625 0.51504 0.23999 0.51107 0.23414 0.51547 0.21748 0.51129 0.21831 0.51563 0.25387 0.51552 0.25296 0.51558 0.25257 0.51133 0.26187 0.51144 0.26316 0.51262 0.23855</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="28">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="28">-0.258822 -0.235887 0.294475 0.292229 0.010436 -0.364106 -0.338426 0.323948 -0.357327 -0.364005 -0.376190 -0.361878 -0.237092 -0.232310 -0.231023 -0.536776 0.271960 0.268691 0.244967 0.254795 0.267052 0.270391 0.230500 0.231520 0.231846 0.226803 0.225402 0.248828</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">8.65985077e-01 -8.41099340e-01 4.10131311e-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">2.2011 -2.1379 1.0424</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2407</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-64.3672 -94.4895 -95.7674</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.2859 -13.7475 1.4093</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">20.5075 -9.6148 -10.8927 3.2859 -13.7475 1.4093</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">67.2588 24.5865 41.2240 -15.6523 12.1144 -6.2811 19.8095 4.0247 25.2286 2.0593</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4352.0671 -561.8745 -530.2287 -30.9622 -136.7155 31.3310 154.0958 144.6975 154.3117 -982.3379 -1030.8400 -201.3366 29.1641 22.5700 16.0916</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">-690.2234954</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.088E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.411E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">15.246808,-7.1483578,-8.0984502,2.4430029,-10.220941,1.0477491</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H12O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.8659851 -0.8410993 0.4101313</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="4.45830394"
                        y3="-0.73074869"
                        z3="0.49919305">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000039369 0.000054108 0.000039228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000001727 -0.000037449 0.000031433</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000018673 0.000001370 -0.000048311</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000076459 0.000048639 -0.000004656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000021234 0.000049519 -0.000012902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000024587 0.000011665 0.000020095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000020880 0.000009896 0.000023710</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000016572 -0.000025873 -0.000057706</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000029623 0.000001061 0.000008388</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000032621 -0.000002501 -0.000000999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000021789 -0.000020866 0.000032031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000070347 0.000004210 -0.000016514</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000010762 0.000002598 -0.000012248</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000044455 -0.000043848 0.000019347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000008360 0.000023373 0.000003591</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000016049 -0.000039245 -0.000013136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000005366 -0.000006337 0.000008341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000002873 -0.000023505 -0.000019597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000017852 0.000001090 0.000008447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004964 0.000003213 -0.000007502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000018293 -0.000000527 -0.000011892</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000011505 -0.000016651 0.000013355</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002782 0.000000308 0.000005244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000006333 -0.000004025 0.000001740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000009058 -0.000004927 -0.000003986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000056 0.000003627 0.000008521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001207 0.000012178 -0.000002806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000018664 -0.000001100 -0.000011215</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.07896559"
                        y3="1.66253297"
                        z3="-1.75349711"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.48174154"
                        y3="0.30495332"
                        z3="-0.52960419"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.10320876"
                        y3="0.08450907"
                        z3="-0.25844086"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.90428595"
                        y3="0.73676333"
                        z3="-0.89498526"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.52842536"
                        y3="0.55930323"
                        z3="-1.45485056"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.8159521"
                        y3="-0.27485771"
                        z3="0.72911786"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.1739095"
                        y3="-0.35988891"
                        z3="0.09320726"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.86332836"
                        y3="0.22509581"
                        z3="-1.16383276"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.1456211"
                        y3="-0.59876972"
                        z3="1.04187275"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.11725934"
                        y3="-1.28189666"
                        z3="0.13210508"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.29093283"
                        y3="0.85366983"
                        z3="-0.12741142"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.29461816"
                        y3="-1.86135295"
                        z3="0.65471834"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.45941755"
                        y3="0.27971178"
                        z3="0.41127419"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.46412584"
                        y3="-1.08078117"
                        z3="0.80534156"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.56938832"
                        y3="-0.48856291"
                        z3="-0.42865858"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.26836058"
                        y3="1.03155781"
                        z3="-2.40811371"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.03642421"
                        y3="-0.43775518"
                        z3="1.47998426"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.64424567"
                        y3="0.42162195"
                        z3="-1.90413569"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.4171395"
                        y3="-1.02773387"
                        z3="2.01095875"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.22257299"
                        y3="-1.89808369"
                        z3="-0.00562461"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.27339355"
                        y3="1.89590398"
                        z3="-0.46302825"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.30151052"
                        y3="-2.91968463"
                        z3="0.93813781"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.36638365"
                        y3="0.88455805"
                        z3="0.51982511"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.37459324"
                        y3="-1.53009966"
                        z3="1.2178359"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.67373433"
                        y3="0.58954452"
                        z3="-0.65575048"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.43739074"
                        y3="-1.0581284"
                        z3="-1.36842453"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.46470271"
                        y3="-0.84578151"
                        z3="0.10018606"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.14859999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H12O2/c1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11/h2-10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,14,11,12,6,7,9,10,4,3,8,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:28OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s3s4;s3;s3;s1;s6s8;s7s8;s4;s4;s11;s12;s13s14;s1;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;/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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000069146</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">78</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H12O2)]</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="4.4583"
                        y3="-0.73075"
                        z3="0.49919"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.07897"
                        y3="1.66253"
                        z3="-1.7535"/>
                  <atom elementType="C"
                        id="a3"
                        x3="0.48174"
                        y3="0.30495"
                        z3="-0.5296"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.10321"
                        y3="0.08451"
                        z3="-0.25844"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.90429"
                        y3="0.73676"
                        z3="-0.89499"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.52843"
                        y3="0.5593"
                        z3="-1.45485"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.81595"
                        y3="-0.27486"
                        z3="0.72912"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.17391"
                        y3="-0.35989"
                        z3="0.09321"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.86333"
                        y3="0.2251"
                        z3="-1.16383"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.14562"
                        y3="-0.59877"
                        z3="1.04187"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.11726"
                        y3="-1.2819"
                        z3="0.13211"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.29093"
                        y3="0.85367"
                        z3="-0.12741"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.29462"
                        y3="-1.86135"
                        z3="0.65472"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.45942"
                        y3="0.27971"
                        z3="0.41127"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.46413"
                        y3="-1.08078"
                        z3="0.80534"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.56939"
                        y3="-0.48856"
                        z3="-0.42866"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.26836"
                        y3="1.03156"
                        z3="-2.40811"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.03642"
                        y3="-0.43776"
                        z3="1.47998"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.64425"
                        y3="0.42162"
                        z3="-1.90414"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.41714"
                        y3="-1.02773"
                        z3="2.01096"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.22257"
                        y3="-1.89808"
                        z3="-0.00563"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.27339"
                        y3="1.8959"
                        z3="-0.46303"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.30151"
                        y3="-2.91969"
                        z3="0.93814"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.36638"
                        y3="0.88456"
                        z3="0.51983"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.37459"
                        y3="-1.5301"
                        z3="1.21784"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.67373"
                        y3="0.58955"
                        z3="-0.65575"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.43739"
                        y3="-1.05813"
                        z3="-1.36843"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.4647"
                        y3="-0.84578"
                        z3="0.10019"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <formula concise="C 14 H 12 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.14859999999993</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/C14H12O2/c1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11/h2-10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,14,11,12,6,7,9,10,4,3,8,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:28OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s3s4;s3;s3;s1;s6s8;s7s8;s4;s4;s11;s12;s13s14;s1;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;/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-13938.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=000069146-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">000069146</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="28">0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="28">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000150 0.000041 0.021843 0.008582</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">-2.160449e-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">961.6687261639</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">432</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">184</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">56</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">56</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">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">28</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">28</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="4.458304"
                                 y3="-0.730749"
                                 z3="0.499193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.078966"
                                 y3="1.662533"
                                 z3="-1.753497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.481742"
                                 y3="0.304953"
                                 z3="-0.529604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.103209"
                                 y3="0.084509"
                                 z3="-0.258441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.904286"
                                 y3="0.736763"
                                 z3="-0.894985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.528425"
                                 y3="0.559303"
                                 z3="-1.454851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.815952"
                                 y3="-0.274858"
                                 z3="0.729118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.17391"
                                 y3="-0.359889"
                                 z3="0.093207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.863328"
                                 y3="0.225096"
                                 z3="-1.163833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.145621"
                                 y3="-0.59877"
                                 z3="1.041873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.117259"
                                 y3="-1.281897"
                                 z3="0.132105">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.290933"
                                 y3="0.85367"
                                 z3="-0.127411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.294618"
                                 y3="-1.861353"
                                 z3="0.654718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.459418"
                                 y3="0.279712"
                                 z3="0.411274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.464126"
                                 y3="-1.080781"
                                 z3="0.805342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="5.569388"
                                 y3="-0.488563"
                                 z3="-0.428659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.268361"
                                 y3="1.031558"
                                 z3="-2.408114">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.036424"
                                 y3="-0.437755"
                                 z3="1.479984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.644246"
                                 y3="0.421622"
                                 z3="-1.904136">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.41714"
                                 y3="-1.027734"
                                 z3="2.010959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.222573"
                                 y3="-1.898084"
                                 z3="-0.005625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.273394"
                                 y3="1.895904"
                                 z3="-0.463028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-3.301511"
                                 y3="-2.919685"
                                 z3="0.938138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.366384"
                                 y3="0.884558"
                                 z3="0.519825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-5.374593"
                                 y3="-1.5301"
                                 z3="1.217836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.673734"
                                 y3="0.589545"
                                 z3="-0.65575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.437391"
                                 y3="-1.058128"
                                 z3="-1.368425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.464703"
                                 y3="-0.845782"
                                 z3="0.100186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 12 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12O2/c1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11/h2-10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,14,11,12,6,7,9,10,4,3,8,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:28OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s3s4;s3;s3;s1;s6s8;s7s8;s4;s4;s11;s12;s13s14;s1;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="406">0.000000 6.439237 0.000000 4.236053 2.403486 0.000000 6.655232 2.403004 2.608466 0.000000 5.731902 1.274600 1.497009 1.506001 0.000000 3.750562 2.846892 1.419972 3.852998 2.502604 0.000000 3.677965 3.675265 1.425573 3.102566 2.572996 2.444006 0.000000 1.397151 5.058405 2.842125 5.307460 4.337148 2.439061 2.443681 0.000000 2.494643 4.237406 2.465882 5.050345 3.811692 1.406539 2.832837 1.420851 0.000000 2.379164 4.829653 2.460640 4.495580 3.851883 2.820584 1.403836 1.419299 2.461503 0.000000 6.608823 3.647357 3.116209 1.421193 2.569281 4.381719 3.158208 5.371041 5.362530 4.412084 0.000000 7.934336 2.862030 3.833527 1.421079 2.509765 5.007490 4.344390 6.581458 6.272496 5.747428 2.450613 0.000000 7.836469 4.808990 4.511806 2.457579 3.855577 5.794101 4.406732 6.664199 6.751348 5.598232 1.412469 2.825436 0.000000 8.975217 4.245690 5.030005 2.457304 3.814993 6.278125 5.313953 7.666678 7.490431 6.692976 2.828828 1.408888 2.449527 0.000000 8.934540 5.052993 5.306972 2.839624 4.343620 6.611279 5.341774 7.704960 7.698996 6.631518 2.449792 2.447143 1.414118 1.416423 0.000000 1.467675 7.112174 5.150146 7.695852 6.605099 4.298892 4.897068 2.455039 2.893536 3.727840 7.747798 8.966472 9.034869 10.093200 10.126445 0.000000 4.661963 2.517260 2.162296 4.109195 2.663993 1.095157 3.428355 3.438582 2.177736 3.915350 4.823610 5.101021 6.210527 6.428194 6.902875 4.972710 0.000000 4.538813 4.013814 2.188234 2.805871 2.811566 3.439978 1.094531 3.431185 3.926898 2.160227 2.677257 3.914435 3.715311 4.676483 4.596039 5.853135 4.335188 0.000000 2.786869 4.885825 3.450273 5.987921 4.669780 2.167374 3.926622 2.195758 1.093848 3.459197 6.343752 7.172177 7.739996 8.429154 8.680103 2.590683 2.504166 5.020675 0.000000 2.557340 5.799261 3.460676 5.178882 4.752876 3.914121 2.184889 2.167139 3.442088 1.094011 4.914821 6.379217 5.929459 7.180213 6.986283 4.022326 5.008850 2.509545 4.351367 0.000000 5.821501 3.969090 2.834187 2.184058 2.799051 3.963205 2.707452 4.658849 4.748044 3.759016 1.095043 3.444575 2.175034 3.923489 3.439959 6.949564 4.534259 2.434064 5.715882 4.251074 0.000000 8.222185 2.556421 4.078799 2.166181 2.672614 5.082094 4.780813 6.853155 6.398600 6.152548 3.433548 1.095079 3.920049 2.187038 3.447790 9.158693 5.015774 4.491788 7.218313 6.859333 4.336984 0.000000 8.074580 5.760324 5.183200 3.448610 4.740953 6.415453 4.898194 7.014096 7.232784 5.921879 2.175889 3.920933 1.095646 3.443033 2.179651 9.298997 6.906045 4.194685 8.215010 6.118283 2.501268 5.015372 0.000000 9.956613 4.914793 5.969742 3.448781 4.683359 7.179382 6.293594 8.641023 8.426016 7.674830 3.924368 2.174251 3.442446 1.095541 2.181318 11.062377 7.253570 5.644533 9.342449 8.152520 5.019000 2.523773 4.348672 0.000000 9.891475 6.121612 6.381036 3.935519 5.439331 7.691587 6.335403 8.701212 8.753080 7.579707 3.442476 3.440013 2.180167 2.182546 1.095896 11.116045 7.989896 5.526395 9.741426 7.848090 4.344138 4.356357 2.511344 2.513535 0.000000 2.134090 6.924977 5.201316 7.803445 6.584015 4.221737 5.124753 2.776955 2.879124 4.091650 8.051247 8.984106 9.389119 10.193886 10.377908 1.106696 4.761666 6.115224 2.388616 4.509139 7.360028 9.044049 9.767814 11.106449 11.404769 0.000000 2.133960 7.072000 5.207693 7.707031 6.607772 4.231261 5.135260 2.783389 2.883457 4.105642 7.705479 9.021016 8.999237 10.144160 10.137348 1.106792 4.777923 6.137487 2.385794 4.532447 6.849662 9.242501 9.227894 11.138271 11.127017 1.810688 0.000000 2.048921 8.163010 6.125084 8.625727 7.602422 5.362765 5.712259 3.326479 3.964142 4.427444 8.593095 9.905169 9.827677 10.986352 10.954076 1.099487 6.067779 6.587344 3.684915 4.479612 7.759687 10.132353 10.019090 11.964313 11.911606 1.804781 1.804793 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H12O2</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="-4.336033"
                                 y3="-1.030204"
                                 z3="-0.26756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.074727"
                                 y3="2.447861"
                                 z3="0.033296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.419704"
                                 y3="0.566479"
                                 z3="-0.028563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.175609"
                                 y3="0.311864"
                                 z3="0.031569">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.945185"
                                 y3="1.180035"
                                 z3="0.012215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.515567"
                                 y3="1.338718"
                                 z3="0.439469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.685033"
                                 y3="-0.718934"
                                 z3="-0.584955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.075088"
                                 y3="-0.438147"
                                 z3="-0.16025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.833239"
                                 y3="0.849145"
                                 z3="0.390393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.996232"
                                 y3="-1.215271"
                                 z3="-0.656795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.206911"
                                 y3="-0.962074"
                                 z3="0.660767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.371342"
                                 y3="0.835587"
                                 z3="-0.53004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.409685"
                                 y3="-1.700658"
                                 z3="0.71458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.566171"
                                 y3="0.089989"
                                 z3="-0.492195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.588362"
                                 y3="-1.182257"
                                 z3="0.13002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.496381"
                                 y3="-0.267489"
                                 z3="0.207758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.307569"
                                 y3="2.337003"
                                 z3="0.838884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.13466"
                                 y3="-1.315832"
                                 z3="-0.997043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.653618"
                                 y3="1.463831"
                                 z3="0.772026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.214639"
                                 y3="-2.192488"
                                 z3="-1.097483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.303891"
                                 y3="-1.357678"
                                 z3="1.137393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.338548"
                                 y3="1.832349"
                                 z3="-0.982355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.428882"
                                 y3="-2.674721"
                                 z3="1.215853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.479785"
                                 y3="0.497185"
                                 z3="-0.939085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="5.518945"
                                 y3="-1.759916"
                                 z3="0.166275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.609667"
                                 y3="0.680042"
                                 z3="-0.352712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.418953"
                                 y3="-0.05476"
                                 z3="1.29115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.361951"
                                 y3="-0.91819"
                                 z3="0.017367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a16" order="S"/>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a23" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a24" order="S"/>
                           <bond atomRefs2="a15 a25" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a16 a26" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 12 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">200.14859999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12O2/c1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11/h2-10H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,14,11,12,6,7,9,10,4,3,8,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:28OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s3s4;s3;s3;s1;s6s8;s7s8;s4;s4;s11;s12;s13s14;s1;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4980352 0.2372000 0.2122154</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= 7260 NPrTT= 37500 LenC2= 6451 LenP2D= 21569.</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= 184 RedAO= T EigKep= 6.71D-04 NBF= 184</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184</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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28.</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">-689.993553750035</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-689.980394309122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.013159440913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.117996649360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137602340238</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.182994907598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064998258237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.220457033628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037462126030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.222969172151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002512138523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.223328831996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000359659845</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.223394394682</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065562686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.223403386401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008991719</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.223492174577</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000088788176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.223492110701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000063876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.223492369873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000259171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.223492424950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.223492456443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031493</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.223492458276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.223492458377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000101</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.223492458398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-690.223492458415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-690.223492458</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.867486652608e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.531129781844e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.192488897960e+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=148137116.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      122686 IEndB=      122686 NGot=   939524096 MDV=   794552701</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   794552701 LenY=   794518404</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=  17020 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=    28.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     29 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=1111111111111111111111111111</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= 939523628 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=148022843.</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= 17020 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 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 0 Test12= 8.24D-15 1.15D-09 XBig12= 6.17D+02 1.58D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 84 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 1 Test12= 8.24D-15 1.15D-09 XBig12= 1.32D+02 2.49D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 2 Test12= 8.24D-15 1.15D-09 XBig12= 5.88D-01 8.83D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">84 vectors produced by pass 3 Test12= 8.24D-15 1.15D-09 XBig12= 2.47D-04 2.00D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 8.24D-15 1.15D-09 XBig12= 3.55D-08 1.75D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 8.24D-15 1.15D-09 XBig12= 4.07D-12 1.41D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.24D-15 1.15D-09 XBig12= 1.27D-15 3.52D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 414 with 87 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 165.80 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">265.250 -0.642 148.788 -11.030 -1.345 83.364</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">452.870 21.753 353.614 -27.239 -0.294 143.781</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">PT1411.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Jun  3 14:42:12 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-18.80680 -18.74371 -9.98239 -9.97997 -9.96109 -9.92029 -9.91998 -9.91798 -9.91722 -9.91710 -9.91690 -9.91647 -9.91488 -9.91373 -9.91333 -9.91126 -0.98257 -0.93718 -0.78840 -0.78277 -0.70894 -0.69491 -0.68495 -0.68139 -0.64864 -0.58709 -0.56168 -0.55442 -0.54450 -0.50585 -0.48859 -0.47028 -0.44084 -0.42919 -0.42402 -0.41120 -0.40773 -0.39489 -0.38645 -0.38222 -0.38041 -0.37043 -0.35409 -0.34535 -0.33848 -0.32699 -0.32103 -0.31038 -0.30466 -0.28934 -0.28208 -0.23986 -0.23416 -0.23310 -0.20767 -0.19511</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="128">-0.09578 -0.05068 -0.04426 -0.04142 0.01068 0.03329 0.08184 0.08640 0.09060 0.09785 0.11083 0.12440 0.13362 0.13660 0.14691 0.14910 0.15262 0.15442 0.15963 0.16596 0.17971 0.19061 0.20134 0.20257 0.21439 0.22082 0.22176 0.22980 0.24828 0.26465 0.26722 0.27746 0.28222 0.28468 0.29104 0.29462 0.30281 0.32586 0.32772 0.33303 0.34015 0.35223 0.35995 0.36147 0.36395 0.36814 0.37752 0.38363 0.38616 0.39140 0.39585 0.40523 0.41402 0.41613 0.42213 0.43099 0.43465 0.43956 0.45632 0.46683 0.48071 0.48763 0.50469 0.51423 0.53090 0.53902 0.56729 0.58446 0.59934 0.61420 0.61750 0.63191 0.64634 0.65572 0.66750 0.67917 0.70404 0.74408 0.77271 0.77660 0.79660 0.81359 0.84331 0.85486 0.89969 0.90167 0.91352 0.92213 0.94370 0.95705 0.97829 0.98427 1.00402 1.03035 1.03827 1.04973 1.06974 1.08959 1.09630 1.12315 1.12715 1.15074 1.17360 1.20092 1.25678 1.28444 1.32705 1.36423 1.47206 1.48687 1.66885 1.77155 22.25104 22.40347 22.50071 22.50693 22.54707 22.55016 22.56566 22.59706 22.64425 22.66904 22.68644 22.71613 22.76930 22.77543 41.54320 41.55577</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="28">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="28">O O C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="28">-0.258884 -0.235867 0.294383 0.292343 0.010349 -0.364085 -0.338443 0.324124 -0.357526 -0.363849 -0.376198 -0.361871 -0.237127 -0.232336 -0.230955 -0.536788 0.271962 0.268727 0.244994 0.254755 0.267054 0.270392 0.230496 0.231523 0.231801 0.226806 0.225397 0.248823</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.258884 -0.235867 0.294383 0.292343 0.010349 -0.092123 -0.069716 0.324124 -0.112532 -0.109094 -0.109144 -0.091479 -0.006631 -0.000813 0.000846 0.164238</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">-8.44634381e-01 -9.28642026e-01 2.23655380e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.65250252e+02 -6.42491657e-01 1.48787564e+02 -1.10303428e+01 -1.34510717e+00 8.33638929e+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">-2.9074 -0.0006 -0.0006 0.0004 6.0273 10.4038 38.3128 58.0229 78.0957</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="78">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="78">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="78">38.2793 58.0006 78.0950 92.8796 129.3493 175.6732 189.5210 227.2078 238.3561 295.7119 301.7111 362.9469 404.6815 415.5347 421.0458 476.3279 503.3774 557.8442 585.4005 613.8745 628.4982 673.8771 687.0208 705.5114 746.8238 776.1301 798.5659 826.6821 847.8922 863.9856 914.7259 945.5107 969.2792 977.9437 982.6176 988.8808 991.8047 1002.5329 1003.6749 1027.1683 1083.2582 1111.9667 1115.2204 1152.4312 1157.8658 1173.6278 1177.5965 1190.2639 1238.9270 1285.9314 1305.6788 1319.3995 1370.3319 1382.4380 1425.7233 1432.5553 1436.7151 1468.6732 1471.9835 1476.7128 1497.8992 1527.6165 1572.2764 1587.3258 1607.2917 1617.7771 2967.0245 3058.5227 3126.6440 3130.4655 3136.7045 3146.8664 3147.5940 3149.8367 3157.8311 3167.6986 3168.1949 3172.2927</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="78">3.9815 4.5570 4.0742 4.2415 5.2835 4.4624 3.8191 1.2566 4.5129 4.4338 4.7534 8.1211 2.8810 4.2167 3.0427 4.0278 3.3307 4.3622 6.0689 6.4574 6.9877 4.3585 5.0193 1.6347 2.8707 5.7548 2.3495 1.2809 1.7589 1.2828 5.2105 1.5083 1.3850 1.3722 7.6833 4.1376 1.5323 2.3662 1.4041 2.1663 1.5848 1.2595 1.3393 2.8679 1.3610 1.0585 1.2486 1.1450 3.1794 2.7890 1.4675 1.3585 5.2428 8.7012 3.9864 2.2428 1.2105 1.0499 1.0778 2.2097 2.5206 10.0576 7.0678 6.3306 6.0000 6.4516 1.0326 1.1043 1.0850 1.1000 1.0881 1.0901 1.0878 1.0906 1.0960 1.0955 1.1011 1.0969</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="78">0.0034 0.0090 0.0146 0.0216 0.0521 0.0811 0.0808 0.0382 0.1511 0.2284 0.2549 0.6303 0.2780 0.4290 0.3178 0.5384 0.4972 0.7998 1.2254 1.4337 1.6263 1.1661 1.3958 0.4794 0.9434 2.0424 0.8828 0.5158 0.7450 0.5642 2.5687 0.7945 0.7666 0.7732 4.3709 2.3839 0.8881 1.4012 0.8334 1.3467 1.0957 0.9176 0.9814 2.2441 1.0750 0.8590 1.0201 0.9558 2.8753 2.7172 1.4740 1.3934 5.8005 9.7976 4.7743 2.7119 1.4721 1.3342 1.3759 2.8390 3.3322 13.8284 10.2942 9.3978 9.1326 9.9485 5.3556 6.0864 6.2491 6.3512 6.3078 6.3600 6.3497 6.3754 6.4390 6.4768 6.5116 6.5040</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="78">2.8729 1.2101 1.3579 0.6920 8.5086 4.5141 0.6139 0.6285 0.7443 3.4431 2.5832 2.1510 0.6497 2.0895 0.2441 4.5062 8.0644 9.6772 44.6389 0.8352 1.8319 19.8901 7.1059 73.3870 42.0915 4.9657 12.5984 4.3552 55.9855 7.0115 60.5099 4.7819 4.5929 5.7329 49.5309 2.2211 0.0462 2.4237 0.5280 5.0833 12.0099 0.2083 13.6748 14.5170 12.1092 4.3330 178.9544 0.3367 189.0537 338.3817 79.0243 19.9001 42.7305 1.7525 0.0843 13.2785 7.0724 14.9049 57.1766 1.7075 21.2320 155.7178 34.7403 22.9329 52.6473 182.7250 72.2550 42.8579 0.3888 23.3660 6.7414 22.7808 1.7221 4.2202 18.9761 12.1107 27.0833 4.4038</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="28">8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="6552">-0.01 0.01 -0.04 -0.02 -0.02 0.11 0.00 -0.03 0.11 0.01 -0.01 0.03 -0.01 -0.02 0.10 -0.02 0.01 0.00 0.01 -0.07 0.18 -0.01 -0.01 0.02 -0.02 0.02 -0.04 0.01 -0.06 0.15 0.08 0.02 0.08 -0.05 -0.01 -0.09 0.09 0.03 0.00 -0.04 0.00 -0.18 0.03 0.02 -0.13 -0.04 0.10 -0.24 -0.03 0.03 -0.05 0.03 -0.11 0.26 -0.04 0.06 -0.13 0.02 -0.09 0.20 0.13 0.02 0.17 -0.10 -0.03 -0.12 0.15 0.05 0.03 -0.08 0.00 -0.28 0.04 0.04 -0.20 0.06 0.05 -0.34 -0.17 0.19 -0.25 -0.04 0.11 -0.29 0.09 -0.06 -0.05 0.04 0.09 0.09 0.01 0.09 0.01 -0.02 0.05 0.04 0.01 0.10 0.05 -0.02 0.04 0.02 0.07 0.10 -0.03 0.06 0.00 -0.04 0.00 -0.01 0.00 0.09 0.06 -0.06 -0.06 0.10 0.15 -0.04 -0.08 -0.12 -0.11 0.02 0.11 -0.09 -0.17 -0.16 -0.13 -0.12 -0.05 0.06 -0.17 0.03 -0.06 0.04 0.06 0.10 0.15 -0.03 -0.03 -0.05 0.01 0.13 0.06 -0.10 -0.05 0.21 0.25 0.00 -0.12 -0.20 -0.13 0.07 0.20 -0.10 -0.28 -0.29 -0.17 -0.18 -0.09 -0.03 -0.15 0.08 0.09 -0.21 0.04 0.09 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                        y3="-0.274858"
                        z3="0.729118"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.17391"
                        y3="-0.359889"
                        z3="0.093207"/>
                  <atom elementType="C"
                        id="a9"
                        x3="2.863328"
                        y3="0.225096"
                        z3="-1.163833"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.145621"
                        y3="-0.59877"
                        z3="1.041873"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.117259"
                        y3="-1.281897"
                        z3="0.132105"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.290933"
                        y3="0.85367"
                        z3="-0.127411"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.294618"
                        y3="-1.861353"
                        z3="0.654718"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.459418"
                        y3="0.279712"
                        z3="0.411274"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.464126"
                        y3="-1.080781"
                        z3="0.805342"/>
                  <atom elementType="C"
                        id="a16"
                        x3="5.569388"
                        y3="-0.488563"
                        z3="-0.428659"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.268361"
                        y3="1.031558"
                        z3="-2.408114"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.036424"
                        y3="-0.437755"
                        z3="1.479984"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.644246"
                        y3="0.421622"
                        z3="-1.904136"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.41714"
                        y3="-1.027734"
                        z3="2.010959"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.222573"
                        y3="-1.898084"
                        z3="-0.005625"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-3.273394"
                        y3="1.895904"
                        z3="-0.463028"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-3.301511"
                        y3="-2.919685"
                        z3="0.938138"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.366384"
                        y3="0.884558"
                        z3="0.519825"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-5.374593"
                        y3="-1.5301"
                        z3="1.217836"/>
                  <atom elementType="H"
                        id="a26"
                        x3="5.673734"
                        y3="0.589545"
                        z3="-0.65575"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.437391"
                        y3="-1.058128"
                        z3="-1.368425"/>
                  <atom elementType="H"
                        id="a28"
                        x3="6.464703"
                        y3="-0.845782"
                        z3="0.100186"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a16" order="S"/>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a23" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a24" order="S"/>
                  <bond atomRefs2="a15 a25" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a16 a26" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">200.14859999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H12O2/c1-16-13-9-7-12(8-10-13)14(15)11-5-3-2-4-6-11/h2-10H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,15,13,14,11,12,6,7,9,10,4,3,8,5,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:28OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s3s4;s3;s3;s1;s6s8;s7s8;s4;s4;s11;s12;s13s14;s1;s6;s7;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
