<?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">000275730</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="F"
                        id="a1"
                        x3="5.33313"
                        y3="1.41419"
                        z3="0.09464"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.19081"
                        y3="1.12319"
                        z3="-0.37274"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.38677"
                        y3="-2.44922"
                        z3="-0.02702"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.71209"
                        y3="-0.49189"
                        z3="-0.01376"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.4152"
                        y3="-1.23368"
                        z3="-0.06047"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.80772"
                        y3="0.79703"
                        z3="0.53223"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.85986"
                        y3="-1.13724"
                        z3="-0.50701"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.27083"
                        y3="-0.22676"
                        z3="0.03972"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.82467"
                        y3="-0.42175"
                        z3="-0.16996"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.02264"
                        y3="-0.94864"
                        z3="0.12727"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.0380"
                        y3="1.45572"
                        z3="0.5772"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.09928"
                        y3="-0.49659"
                        z3="-0.48157"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.15571"
                        y3="0.79048"
                        z3="0.06238"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.58646"
                        y3="-0.56297"
                        z3="0.27471"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.37543"
                        y3="0.60852"
                        z3="0.00346"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.50164"
                        y3="1.59438"
                        z3="-0.38079"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.92101"
                        y3="1.29091"
                        z3="0.93563"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.77177"
                        y3="-2.15252"
                        z3="-0.90772"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.71722"
                        y3="0.6053"
                        z3="-0.52301"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.11381"
                        y3="-1.99444"
                        z3="0.46347"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.12117"
                        y3="2.45506"
                        z3="1.00194"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.99095"
                        y3="-0.98868"
                        z3="-0.86809"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.97312"
                        y3="-1.51157"
                        z3="0.59748"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.44346"
                        y3="0.67111"
                        z3="0.09254"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.57907"
                        y3="2.61667"
                        z3="-0.67984"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 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 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
               </bondArray>
               <formula concise="C13H9FO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">207.13630319999993</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/C13H9FO2/c14-11-5-3-10(4-6-11)13(15)8-7-12-2-1-9-16-12/h1-9H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,6,7,11,12,10,9,16,4,13,8,5,1,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25FOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s4;s4;s2;s5;s8s9;s6;s7;s1s11s12;s8;s14;s2s15;s6;s7;s9;s10;s11;s12;s14;s15;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-4053.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=000275730.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000275730</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">13 8 16 5 5 6 7 9 11 17 12 18 10 14 10 19 20 13 21 13 22 15 23 16 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.3328 1.4138 1.393 1.2163 1.4948 1.4031 1.4061 1.4861 1.3962 1.0922 1.3954 1.095 1.4446 1.3781 1.342 1.0913 1.1023 1.3989 1.089 1.3984 1.0893 1.4382 1.074 1.3722 1.0736 1.0679</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">8 5 5 6 3 3 4 4 4 11 4 4 12 2 2 10 5 5 10 8 8 9 6 6 13 7 7 13 1 1 11 8 8 15 14 14 16 2 2 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">2 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">16 6 7 7 4 9 9 11 17 17 12 18 18 10 14 14 10 19 19 9 20 20 13 21 21 13 22 22 11 12 12 15 23 23 16 24 24 15 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">105.748 121.8155 118.001 120.1651 121.0206 121.9061 117.0668 120.3963 120.2515 119.3494 120.5242 119.2247 120.2504 116.4827 109.6769 133.8403 120.9253 117.1199 121.9391 124.1722 114.9065 120.9213 117.8942 120.8477 121.258 117.7413 120.8749 121.3829 118.3207 118.4092 123.2699 107.0279 127.6187 125.3534 106.7796 125.2813 127.9391 110.7676 113.1818 136.0507</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="56">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="56">16 16 8 8 6 6 7 7 5 5 7 7 5 5 6 6 3 3 4 4 4 4 17 17 4 4 18 18 2 2 14 14 2 2 10 10 5 5 19 19 6 6 21 21 7 7 22 22 8 8 23 23 14 14 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="56">2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="56">8 8 16 16 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 14 14 14 14 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="56">10 14 15 25 3 9 3 9 11 17 11 17 12 18 12 18 10 19 10 19 13 21 13 21 13 22 13 22 9 20 9 20 15 23 15 23 8 20 8 20 1 12 1 12 1 11 1 11 16 24 16 24 2 25 2 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="56">179.9179 -0.0306 0.0109 -179.9596 -151.0566 29.8559 27.382 -151.7056 179.1265 -0.2564 0.7211 -178.6618 -179.6167 0.0713 -1.1513 178.5366 18.4207 -160.1619 -162.5004 18.917 0.0762 -179.8229 179.4647 -0.4344 0.7534 -179.5995 -178.9314 0.7158 -0.7893 179.2532 179.1434 -0.814 0.0378 179.9494 -179.8983 0.0133 -179.6957 0.2593 -1.1823 178.7728 179.6553 -0.4771 -0.4459 179.4216 179.9306 0.0632 0.2853 -179.5821 -0.0303 179.94 -179.9445 0.0258 0.0117 179.9727 -179.9576 0.0034</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="56">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">132</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">150</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">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 6555 NPrTT= 34293 LenC2= 5650 LenP2D= 19035.</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= 178 RedAO= T EigKep= 6.65D-04 NBF= 178</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</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 11 out of a maximum of 132</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="69">0.00090 0.00893 0.01496 0.01729 0.01816 0.01933 0.01945 0.01998 0.02049 0.02071 0.02091 0.02116 0.02119 0.02124 0.02130 0.02175 0.02213 0.02314 0.02851 0.02885 0.04639 0.05091 0.12639 0.14704 0.15987 0.16000 0.16001 0.16005 0.16015 0.16058 0.16190 0.20878 0.21975 0.22150 0.22206 0.22762 0.23580 0.24599 0.24718 0.24999 0.25106 0.25906 0.29079 0.33271 0.33419 0.33944 0.34274 0.34651 0.34904 0.34960 0.35111 0.36757 0.36973 0.37752 0.38067 0.38461 0.41279 0.41407 0.42033 0.43877 0.44220 0.45763 0.45943 0.47299 0.48000 0.50828 0.51685 0.58141 0.90837</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.56102739D-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">0.00019681 0.00000008</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000005 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="122">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="122">2.65883 2.68831 2.64651 2.41676 2.84560 2.68775 2.68931 2.79868 2.66545 2.06622 2.65802 2.06838 2.71196 2.64420 2.59678 2.06600 2.07562 2.65601 2.06657 2.66009 2.06670 2.71997 2.05709 2.62425 2.05573 2.05358 1.86243 2.15946 2.05044 2.07329 2.08802 2.11081 2.08435 2.10982 2.11067 2.06270 2.11586 2.05410 2.11322 2.07990 1.89386 2.30943 2.09695 2.10173 2.08451 2.20186 2.03145 2.04988 2.06304 2.12562 2.09453 2.05905 2.12833 2.09581 2.06804 2.06984 2.14530 1.88023 2.18746 2.21550 1.86273 2.21822 2.20224 1.92553 2.01963 2.33802 -3.14128 -0.00043 0.00044 -3.14143 -3.13399 0.00764 0.00619 -3.13537 3.14022 -0.00053 0.00006 -3.14070 -3.14070 0.00024 -0.00044 3.14049 0.00324 -3.13723 -3.13839 0.00433 0.00025 3.14157 3.14103 -0.00083 0.00050 -3.14130 -3.14041 0.00097 -0.00075 3.14048 -3.14139 -0.00016 0.00026 -3.14138 3.14098 -0.00066 3.14147 0.00025 -0.00124 3.14073 3.14105 -0.00019 -0.00028 -3.14152 -3.14143 -0.00019 0.00037 -3.14157 0.00001 3.14153 -3.14153 -0.00002 -0.00028 -3.14153 3.14139 0.00014</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="122">0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="122">0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00002 0.00001 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00002 0.00000 0.00002 0.00002 -0.00004 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 0.00017 0.00028 -0.00029 -0.00017 0.00085 0.00091 0.00060 0.00067 -0.00003 0.00000 0.00021 0.00025 -0.00004 0.00010 -0.00027 -0.00013 0.00010 0.00026 0.00004 0.00020 -0.00001 -0.00001 -0.00005 -0.00005 0.00013 0.00012 -0.00002 -0.00003 0.00006 0.00013 -0.00008 -0.00001 -0.00017 -0.00009 -0.00004 0.00004 0.00011 0.00004 -0.00005 -0.00012 0.00013 -0.00014 0.00013 -0.00014 -0.00019 0.00008 -0.00018 0.00009 -0.00001 0.00009 -0.00009 0.00001 0.00019 0.00004 0.00009 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="122">0.00007 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00004 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00004 -0.00001 0.00004 0.00000 -0.00001 0.00000 0.00001 0.00006 -0.00003 0.00000 0.00003 -0.00004 -0.00004 0.00008 0.00000 -0.00003 0.00003 -0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00004 0.00002 0.00001 0.00002 -0.00002 -0.00006 0.00004 0.00003 -0.00004 -0.00002 0.00006 -0.00006 -0.00003 0.00009 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00004 -0.00002 0.00006 0.00023 0.00035 -0.00034 -0.00014 -0.00055 -0.00059 -0.00030 -0.00034 0.00002 -0.00003 -0.00024 -0.00028 0.00007 -0.00012 0.00031 0.00012 -0.00004 -0.00022 0.00000 -0.00018 0.00004 0.00004 0.00008 0.00008 -0.00017 -0.00014 0.00003 0.00006 0.00010 0.00005 -0.00006 -0.00010 -0.00023 -0.00013 -0.00009 0.00001 -0.00009 -0.00004 0.00009 0.00014 -0.00012 0.00011 -0.00013 0.00011 0.00019 -0.00005 0.00016 -0.00008 0.00003 0.00003 -0.00008 -0.00008 0.00020 -0.00005 0.00020 -0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="122">0.00007 -0.00001 -0.00001 0.00001 -0.00002 0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00005 0.00002 0.00003 -0.00002 -0.00002 0.00004 0.00000 -0.00004 0.00004 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00004 0.00002 0.00001 0.00002 -0.00003 -0.00005 0.00003 0.00002 -0.00004 0.00000 0.00004 -0.00005 -0.00003 0.00007 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00040 0.00063 -0.00063 -0.00031 0.00030 0.00032 0.00031 0.00033 -0.00002 -0.00002 -0.00003 -0.00003 0.00003 -0.00002 0.00004 -0.00001 0.00007 0.00004 0.00004 0.00002 0.00002 0.00003 0.00003 0.00004 -0.00004 -0.00002 0.00001 0.00003 0.00016 0.00018 -0.00014 -0.00011 -0.00040 -0.00022 -0.00013 0.00005 0.00002 -0.00001 0.00004 0.00002 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00003 -0.00002 0.00001 0.00002 0.00012 -0.00016 -0.00006 0.00038 -0.00001 0.00028 -0.00011</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="122">2.65891 2.68829 2.64651 2.41677 2.84557 2.68776 2.68928 2.79867 2.66545 2.06622 2.65804 2.06838 2.71195 2.64420 2.59676 2.06601 2.07562 2.65601 2.06656 2.66006 2.06669 2.71998 2.05709 2.62425 2.05572 2.05358 1.86246 2.15941 2.05046 2.07332 2.08800 2.11079 2.08440 2.10982 2.11063 2.06273 2.11585 2.05412 2.11322 2.07992 1.89384 2.30943 2.09696 2.10169 2.08453 2.20188 2.03146 2.04984 2.06299 2.12565 2.09455 2.05902 2.12832 2.09584 2.06800 2.06981 2.14538 1.88023 2.18743 2.21552 1.86273 2.21823 2.20222 1.92551 2.01962 2.33806 -3.14088 0.00020 -0.00018 3.14144 -3.13369 0.00796 0.00650 -3.13504 3.14020 -0.00056 0.00003 -3.14073 -3.14067 0.00021 -0.00041 3.14048 0.00331 -3.13719 -3.13834 0.00435 0.00027 -3.14158 3.14105 -0.00080 0.00047 -3.14132 -3.14039 0.00101 -0.00059 3.14066 -3.14153 -0.00028 -0.00014 3.14158 3.14085 -0.00061 3.14149 0.00025 -0.00119 3.14075 3.14106 -0.00021 -0.00028 -3.14155 -3.14143 -0.00016 0.00035 -3.14156 0.00003 -3.14154 3.14149 -0.00008 0.00010 -3.14154 -3.14152 0.00003</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">0.000023 0.000007 0.001027 0.000197</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">-3.713009e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 2 2 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 14 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">13 8 16 5 5 6 7 9 11 17 12 18 10 14 10 19 20 13 21 13 22 15 23 16 24 25</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.407 1.4226 1.4005 1.2789 1.5058 1.4223 1.4231 1.481 1.4105 1.0934 1.4066 1.0945 1.4351 1.3993 1.3742 1.0933 1.0984 1.4055 1.0936 1.4077 1.0937 1.4393 1.0886 1.3887 1.0878 1.0867</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">8 5 5 6 3 3 4 4 4 11 4 4 12 2 2 10 5 5 10 8 8 9 6 6 13 7 7 13 1 1 11 8 8 15 14 14 16 2 2 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">2 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="40">16 6 7 7 4 9 9 11 17 17 12 18 18 10 14 14 10 19 19 9 20 20 13 21 21 13 22 22 11 12 12 15 23 23 16 24 24 15 25 25</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="40">106.7095 123.7277 117.4815 118.7908 119.6349 120.9404 119.4247 120.8837 120.9325 118.1838 121.2301 117.6913 121.0787 119.1695 108.51 132.3205 120.1462 120.4203 119.4335 126.1575 116.3932 117.4493 118.2035 121.7888 120.0077 117.9751 121.9441 120.0808 118.49 118.5931 122.9169 107.729 125.3323 126.9387 106.7267 127.0944 126.1789 110.3248 115.7163 133.9589</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="55">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">16 16 8 8 6 6 7 7 5 5 7 7 5 5 6 6 3 3 4 4 4 4 17 17 4 4 18 18 2 2 14 14 2 2 10 10 5 5 19 19 6 6 21 21 7 7 22 22 8 8 23 23 14 14 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="55">8 8 16 16 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 14 14 14 14 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="55">10 14 15 25 3 9 3 9 11 17 11 17 12 18 12 18 10 19 10 19 13 21 13 21 13 22 13 22 9 20 9 20 15 23 15 23 8 20 8 20 1 12 1 12 1 11 1 11 16 24 16 24 2 25 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="55">-179.9821 -0.0245 0.0254 180.0093 -179.5644 0.4376 0.3548 -179.6432 179.9214 -0.0306 0.0032 -179.9488 -179.9487 0.0135 -0.0254 179.9369 0.1857 -179.7498 -179.8163 0.2483 0.0142 -180.001 179.9675 -0.0477 0.0289 -179.9832 -179.9321 0.0558 -0.0427 179.9363 -179.9883 -0.0094 0.0149 180.0122 179.9648 -0.0379 179.9931 0.0144 -0.0708 179.9505 179.9692 -0.0106 -0.0159 -179.9956 -179.9905 -0.0107 0.0214 -179.9989 0.0006 -180.0039 180.0034 -0.0011 -0.0163 -179.9962 -180.0119</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="F"
                                 id="a1"
                                 x3="5.333127"
                                 y3="1.414187"
                                 z3="0.09464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.190812"
                                 y3="1.123193"
                                 z3="-0.372735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.386772"
                                 y3="-2.449222"
                                 z3="-0.027017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.712086"
                                 y3="-0.491893"
                                 z3="-0.013755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.415195"
                                 y3="-1.233684"
                                 z3="-0.060466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.807721"
                                 y3="0.797028"
                                 z3="0.532226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.859856"
                                 y3="-1.13724"
                                 z3="-0.507012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.270827"
                                 y3="-0.226762"
                                 z3="0.03972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.824672"
                                 y3="-0.421745"
                                 z3="-0.169958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.022642"
                                 y3="-0.948639"
                                 z3="0.127274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.037998"
                                 y3="1.455715"
                                 z3="0.577197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.099284"
                                 y3="-0.496585"
                                 z3="-0.481565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.155715"
                                 y3="0.790483"
                                 z3="0.062375">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.586462"
                                 y3="-0.562965"
                                 z3="0.274708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.375429"
                                 y3="0.608517"
                                 z3="0.003457">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.50164"
                                 y3="1.594376"
                                 z3="-0.380786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.921014"
                                 y3="1.290911"
                                 z3="0.935631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.771774"
                                 y3="-2.152518"
                                 z3="-0.907722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.717215"
                                 y3="0.605297"
                                 z3="-0.523011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.113805"
                                 y3="-1.994439"
                                 z3="0.463474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.121168"
                                 y3="2.455061"
                                 z3="1.001935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.990946"
                                 y3="-0.988675"
                                 z3="-0.868092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.973116"
                                 y3="-1.511573"
                                 z3="0.597481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.443462"
                                 y3="0.671109"
                                 z3="0.092542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.579074"
                                 y3="2.616665"
                                 z3="-0.679841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 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 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                        </bondArray>
                        <formula concise="C13H9FO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">207.13630319999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9FO2/c14-11-5-3-10(4-6-11)13(15)8-7-12-2-1-9-16-12/h1-9H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,6,7,11,12,10,9,16,4,13,8,5,1,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25FOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s4;s4;s2;s5;s8s9;s6;s7;s1s11s12;s8;s14;s2s15;s6;s7;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 8.541701 0.000000 6.277512 5.067620 0.000000 4.093511 5.174532 2.363846 0.000000 5.587605 4.319221 1.216330 1.494778 0.000000 3.605670 5.090252 3.587477 1.403053 2.532628 0.000000 3.604003 6.460509 2.840394 1.406112 2.486981 2.434830 0.000000 8.759210 1.413825 4.280399 4.990248 3.822393 5.204071 6.221990 0.000000 6.431108 2.833120 2.366155 2.542530 1.486104 2.984621 3.768459 2.462856 0.000000 7.726018 2.430456 2.842680 3.765196 2.461615 4.228832 4.927137 1.444555 1.342049 0.000000 2.345678 6.309597 4.758425 2.429083 3.810325 1.396235 2.816143 6.551403 4.359279 5.620803 0.000000 2.346365 7.468670 4.219259 2.432608 3.780628 2.820012 1.395446 7.393448 4.934374 6.168713 2.461459 0.000000 1.332797 7.366918 4.970776 2.760726 4.254860 2.394552 2.391562 7.495921 5.131055 6.418789 1.398880 1.398427 0.000000 10.116314 2.282575 5.327482 6.305551 5.057547 6.542283 7.509230 1.378096 3.790611 2.596855 7.892969 8.718861 8.848874 0.000000 10.739208 2.275734 6.523316 7.172452 6.076933 7.205052 8.433752 2.264587 4.669144 3.698817 8.475416 9.551266 9.533063 1.438199 0.000000 9.847900 1.392964 6.353929 6.564878 5.681179 6.424748 7.852979 2.237916 4.198724 3.587545 7.601520 8.852015 8.705885 2.256322 1.372249 0.000000 4.493240 4.318225 3.898808 2.169221 2.760732 1.092202 3.425820 4.547254 2.683829 3.786045 2.153429 3.912159 3.387668 5.848587 6.401547 5.588401 0.000000 4.504070 6.824143 2.559670 2.163282 2.667501 3.420917 1.095042 6.412426 4.058854 5.050442 3.910908 2.164719 3.393764 7.620266 8.650461 8.198745 4.322090 0.000000 6.135343 2.531695 3.285557 2.713793 2.208654 2.743280 3.978961 2.744070 1.091333 2.131133 4.004409 4.941106 4.911458 4.119741 4.687871 3.914125 2.298151 4.463921 0.000000 8.198266 3.402766 2.588493 4.137975 2.692416 4.814082 5.139449 2.154750 2.129898 1.102288 6.201417 6.460584 6.871939 2.863352 4.198236 4.392508 4.497397 5.076815 3.111630 0.000000 2.607559 6.595808 5.708560 3.420771 4.696576 2.166759 3.905103 6.998259 5.021852 6.229686 1.089042 3.445243 2.173449 8.309326 8.752077 7.794864 2.490044 4.999865 4.525513 6.891512 0.000000 2.611070 8.464427 4.902961 3.424559 4.652933 3.909290 2.166563 8.346348 5.884744 7.083980 3.446434 1.089319 2.174576 9.654738 10.524844 9.849813 5.001427 2.506158 5.936576 7.298090 4.341934 0.000000 10.725277 3.325646 5.477005 6.790087 5.435440 7.163354 7.919311 2.204456 4.357324 3.040277 8.543018 9.192550 9.429812 1.074030 2.238192 3.290321 6.535215 7.915792 4.883578 2.902891 9.023037 10.084833 0.000000 11.800009 3.316714 7.510184 8.238740 7.119889 8.263849 9.496384 3.297662 5.730099 4.708337 9.526205 10.622740 10.599892 2.237090 1.073568 2.201621 7.438445 9.689890 5.759613 5.097908 9.771982 11.594110 2.679735 0.000000 10.014864 2.062049 7.123834 7.048794 6.336524 6.750654 8.334228 3.211597 4.856691 4.460737 7.806903 9.222014 8.954461 3.319829 2.265775 1.067944 5.883735 8.765387 4.357081 5.352289 7.883414 10.228353 4.339259 2.803160 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4997864 0.1954387 0.1756260</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="51">-9.97505 -9.97049 -9.93159 -9.92519 -9.92483 -9.92449 -9.92193 -9.92068 -9.92017 -9.91838 -9.90882 -1.14769 -1.03762 -0.97355 -0.80378 -0.75761 -0.75004 -0.70867 -0.70249 -0.68098 -0.60786 -0.57951 -0.56816 -0.56235 -0.52099 -0.50689 -0.49471 -0.48030 -0.45762 -0.44292 -0.42192 -0.41949 -0.41388 -0.40681 -0.39882 -0.39019 -0.38699 -0.37363 -0.36794 -0.35580 -0.34716 -0.34059 -0.33138 -0.32370 -0.30878 -0.28556 -0.26776 -0.24873 -0.23065 -0.21057 -0.20125</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="122">-0.10865 -0.05856 -0.05376 -0.01768 0.01577 0.04804 0.06612 0.07019 0.09798 0.10218 0.10777 0.11463 0.11871 0.12380 0.13768 0.14007 0.14520 0.16089 0.16656 0.18105 0.19294 0.20173 0.21106 0.23477 0.23518 0.24862 0.25668 0.25934 0.26923 0.27793 0.28474 0.29044 0.30300 0.30767 0.31144 0.31727 0.32398 0.33532 0.33985 0.34667 0.34941 0.35481 0.36496 0.37450 0.37698 0.37730 0.39065 0.39280 0.39689 0.39882 0.40662 0.41819 0.42801 0.44066 0.44740 0.45522 0.47262 0.48645 0.49019 0.52225 0.53324 0.53738 0.56340 0.58424 0.59986 0.61323 0.63198 0.63547 0.65063 0.66171 0.66782 0.72202 0.73622 0.77025 0.77495 0.79186 0.80645 0.84791 0.85659 0.87590 0.88773 0.89328 0.89893 0.92314 0.93053 0.95009 0.95974 0.96973 0.98103 1.03504 1.04144 1.08115 1.10385 1.11827 1.13185 1.17760 1.20470 1.21515 1.30400 1.33730 1.36095 1.39493 1.45289 1.65614 1.70785 1.93678 22.24760 22.37449 22.41914 22.47967 22.51731 22.55323 22.56858 22.61251 22.66451 22.68390 22.71007 22.75516 22.77546 41.49120 41.55041 52.98664</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="178">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">25  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="178">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="178">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.4417 2.1164 0.1493</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.0431</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-75.5110 -91.4131 -92.9952</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.5309 -3.1254 0.7944</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.1288 -4.7733 -6.3554 -4.5309 -3.1254 0.7944</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-143.7192 38.2686 4.5277 -16.1405 -25.1809 -5.0135 14.2958 0.6706 1.8603 20.4321</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5817.3301 -848.8612 -170.0387 -259.3285 -111.5124 -9.9328 -21.9608 -13.0704 -22.7431 -1081.8805 -1127.3674 -158.5131 -23.1431 2.3648 5.4608</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="F"
                                 id="a1"
                                 x3="5.605384"
                                 y3="1.255217"
                                 z3="0.100308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.367997"
                                 y3="1.215102"
                                 z3="0.107883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.332016"
                                 y3="-2.362445"
                                 z3="-0.238681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.743052"
                                 y3="-0.41743"
                                 z3="-0.055728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.397689"
                                 y3="-1.09096"
                                 z3="-0.117941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.917306"
                                 y3="0.986962"
                                 z3="0.086533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.89688"
                                 y3="-1.245801"
                                 z3="-0.143838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.335794"
                                 y3="-0.200992"
                                 z3="-0.024027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.831786"
                                 y3="-0.269139"
                                 z3="-0.038249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.06718"
                                 y3="-0.868693"
                                 z3="-0.089752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.207386"
                                 y3="1.554717"
                                 z3="0.1399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.192178"
                                 y3="-0.699854"
                                 z3="-0.093174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.31568"
                                 y3="0.695213"
                                 z3="0.048398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.652257"
                                 y3="-0.673526"
                                 z3="-0.063322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.529188"
                                 y3="0.462664"
                                 z3="0.045186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.718101"
                                 y3="1.585309"
                                 z3="0.146565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.055351"
                                 y3="1.655845"
                                 z3="0.158288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.741964"
                                 y3="-2.323919"
                                 z3="-0.251904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.765746"
                                 y3="0.817638"
                                 z3="0.060803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.095529"
                                 y3="-1.962079"
                                 z3="-0.190352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.358497"
                                 y3="2.632302"
                                 z3="0.24898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.086787"
                                 y3="-1.325372"
                                 z3="-0.160066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.943623"
                                 y3="-1.717975"
                                 z3="-0.159302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.616992"
                                 y3="0.453971"
                                 z3="0.048094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.912479"
                                 y3="2.649847"
                                 z3="0.246099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 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 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                        </bondArray>
                        <formula concise="C13H9FO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">207.13630319999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9FO2/c14-11-5-3-10(4-6-11)13(15)8-7-12-2-1-9-16-12/h1-9H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,6,7,11,12,10,9,16,4,13,8,5,1,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25FOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s4;s4;s2;s5;s8s9;s6;s7;s1s11s12;s8;s14;s2s15;s6;s7;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 8.973474 0.000000 6.403968 5.158396 0.000000 4.211853 5.367937 2.409892 0.000000 5.715966 4.421460 1.278893 1.505826 0.000000 3.697846 5.290268 3.719871 1.422294 2.582403 0.000000 3.694685 6.735584 2.799003 1.423124 2.504117 2.449055 0.000000 9.059839 1.422590 4.262721 5.083555 3.839240 5.386885 6.320776 0.000000 6.616647 2.942226 2.403443 2.579164 1.480996 3.025041 3.855901 2.504976 0.000000 7.963375 2.464425 2.830126 3.837012 2.475030 4.398939 4.978657 1.435106 1.374159 0.000000 2.416953 6.584226 4.873935 2.464125 3.867879 1.410496 2.831929 6.776622 4.435437 5.809191 0.000000 2.420101 7.801521 4.205501 2.465641 3.814672 2.837725 1.406564 7.544801 5.042693 6.261635 2.471281 0.000000 1.406995 7.701475 5.030037 2.804859 4.309146 2.416355 2.411947 7.704122 5.237738 6.573111 1.405502 1.407660 0.000000 10.438679 2.290317 5.265565 6.400438 5.067464 6.777820 7.571225 1.399252 3.841894 2.592569 8.171925 8.844524 9.072476 0.000000 11.162879 2.289288 6.512721 7.325996 6.129293 7.465044 8.599605 2.292641 4.754795 3.711633 8.805071 9.791606 9.847615 1.439344 0.000000 10.328864 1.400475 6.421593 6.767450 5.779592 6.662601 8.129419 2.265115 4.310055 3.620132 7.925549 9.201767 9.078056 2.269520 1.388694 0.000000 4.568004 4.445538 4.102128 2.194813 2.837914 1.093398 3.449936 4.771084 2.702865 4.023061 2.154488 3.930933 3.400681 6.168620 6.692730 5.773895 0.000000 4.597112 7.070060 2.410293 2.161253 2.652124 3.428781 1.094539 6.441886 4.127889 5.027111 3.926060 2.183095 3.417883 7.578513 8.732999 8.431691 4.341825 0.000000 6.386261 2.632851 3.377529 2.798756 2.242381 2.688513 4.208858 2.765855 1.093278 2.135441 4.041698 5.187244 5.082916 4.164606 4.776676 4.027131 2.007110 4.719237 0.000000 8.351020 3.435491 2.460814 4.139899 2.642013 4.987621 5.043745 2.160405 2.118071 1.098370 6.371643 6.413885 6.944193 2.865896 4.210091 4.424404 4.810299 4.851398 3.091638 0.000000 2.639502 6.875615 5.860452 3.464589 4.771131 2.193299 3.925185 7.274313 5.104834 6.466040 1.093582 3.451863 2.169965 8.671690 9.150945 8.144821 2.503232 5.019475 4.509744 7.144771 0.000000 2.645029 8.832280 4.867191 3.466383 4.695142 3.931069 2.191412 8.498389 6.013316 7.168872 3.452106 1.093651 2.172747 9.761313 10.767456 10.232395 5.024089 2.550239 6.236458 7.210546 4.337913 0.000000 10.963066 3.340198 5.315450 6.812764 5.378148 7.378988 7.854723 2.214643 4.361304 3.000007 8.788571 9.192595 9.570857 1.088567 2.267132 3.325071 6.889936 7.709993 4.892079 2.858704 9.381726 10.038090 0.000000 12.248722 3.337494 7.503543 8.405977 7.184715 8.551012 9.666428 3.346705 5.830862 4.740173 9.886278 10.871496 10.935334 2.268006 1.087843 2.212557 7.766692 9.767126 5.862551 5.132035 10.212534 11.840094 2.749641 0.000000 10.610923 2.112586 7.270682 7.334533 6.505693 7.031117 8.735801 3.268974 5.025275 4.537472 8.194071 9.707233 9.434967 3.347875 2.281330 1.086707 6.050682 9.142038 4.537259 5.421767 8.270994 10.768131 4.386706 2.786834 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6138342 0.1837491 0.1649667</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 174 174 174 174 174 MxSgAt= 25 MxSgA2= 25.</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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= 6555 NPrTT= 34293 LenC2= 5610 LenP2D= 18806.</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= 178 RedAO= T EigKep= 6.81D-04 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25.</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">-749.870201301647</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.800102932908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.070098368739</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.974282901430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.174179968522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.049814844840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.075531943411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.090245452592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040430607751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.095085234707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004839782115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.095891971850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000806737142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.096010597481</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000118625632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.096024340144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013742663</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.096010478819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000013861325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.096009838589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000640231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.096010791397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000952808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.096010827240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.096010846574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.096010848562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001988</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.096010848650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.096010848669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.096010848692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-750.096010849</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.473830293732e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.635232364445e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.197056522051e+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=129889714.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115788 IEndB=      115788 NGot=   939524096 MDV=   812501963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501963 LenY=   812469838</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=  15931 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">-1.35407168e+00 8.32674746e-01 5.87560000e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="25">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="25">9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.052444490 0.027824428 0.001389647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000814959 -0.002167714 0.000644818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001405645 -0.082715754 0.002367457</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007198383 -0.005688240 -0.002619032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002314068 0.070439102 -0.002320498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006968539 0.006672913 0.001355190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001990504 -0.009510099 -0.003023188</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023470814 -0.005062333 -0.001341180</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027038519 0.009315690 -0.003513077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033680232 -0.011371416 0.006070452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001453678 0.003582288 0.002676087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000842578 -0.005272970 -0.001979037</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033294931 -0.016375559 -0.000414388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009012781 0.005104496 -0.000345664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002691308 -0.007349976 0.002383620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004976482 0.005804368 -0.002274572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001602136 0.000610056 0.000653355</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001461932 0.000318177 0.000458020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003030211 0.002922821 0.000988197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004170655 0.002410209 -0.001259049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003109152 0.002734248 0.000865773</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003907620 0.001166772 -0.000524689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001038857 -0.009849691 0.003055461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010065158 0.003208289 0.000049972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005917993 0.013249893 -0.003343673</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.082715754</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016551757</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">-750.111121395777</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.111154866434</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033470656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.111154881665</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.111154960744</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.111155033420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.111155041254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.111155041445</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.111155041480</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">-750.111155041497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-750.111155041</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">7.465380952309e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.605084416803e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.182516455330e+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=129889714.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      115788 IEndB=      115788 NGot=   939524096 MDV=   812501963</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501963 LenY=   812469838</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=  15931 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="178">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="178">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1563.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-20T03:22:17.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">F O O C C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.164714 -0.238182 -0.196767 0.325058 0.055857 -0.334591 -0.343886 0.360369 -0.295389 -0.282392 -0.402987 -0.395805 0.338522 -0.399799 -0.263327 -0.173630 0.258742 0.274708 0.271233 0.274607 0.260017 0.261766 0.273315 0.265991 0.271286</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               size="178">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="178">1.13099 0.86132 1.02642 0.91641 1.14863 1.37625 1.39079 0.36764 0.47382 0.50636 1.13240 0.85926 0.95874 0.89454 1.12688 1.07390 1.21574 0.28056 0.24754 0.45088 1.13253 0.85917 0.97391 0.86911 1.33842 1.04481 0.98041 0.47308 0.22056 0.36528 1.17437 0.81384 0.75314 0.47681 0.90889 0.90937 0.78397 -0.09532 -0.26231 0.22920 1.17458 0.81378 0.78657 0.36587 0.93377 0.85622 0.69189 0.03191 0.05167 0.18618 1.17440 0.81399 0.75393 0.55943 0.93469 0.92542 0.74501 0.10793 0.05650 0.23390 1.17441 0.81401 0.75609 0.55960 0.90842 0.96695 0.72601 0.02219 0.18353 0.21175 1.17444 0.81393 0.77425 0.34319 0.96870 0.71242 0.85806 -0.09869 -0.10697 0.21327 1.17435 0.81398 0.75283 0.53047 0.90589 0.93922 0.77564 0.01282 0.12026 0.26113 1.17439 0.81394 0.75855 0.54960 0.91890 0.96402 0.72603 0.01918 0.13942 0.20747 1.17434 0.81411 0.74865 0.54984 0.90451 0.94332 0.78646 0.04828 0.16848 0.25077 1.17434 0.81412 0.74954 0.55781 0.94976 0.90247 0.78075 0.13501 0.06118 0.24940 1.17457 0.81395 0.78559 0.32587 0.72328 0.92855 0.82132 -0.00118 -0.09095 0.18968 1.17435 0.81417 0.75304 0.54078 0.89360 0.94683 0.78406 0.04431 0.17440 0.25579 1.17437 0.81424 0.75560 0.48737 0.95098 0.87878 0.79859 0.16502 -0.03042 0.25729 1.17449 0.81413 0.77796 0.46304 0.72519 0.97826 0.82700 0.03898 0.13073 0.22968 0.51727 0.25326 0.50787 0.20545 0.51551 0.24672 0.50487 0.21355 0.50932 0.23242 0.50909 0.23069 0.50961 0.22419 0.50932 0.23067 0.50940 0.22474</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">F O O C C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.198624 -0.240449 -0.257293 0.308043 0.107564 -0.305203 -0.322964 0.347393 -0.286587 -0.271511 -0.388751 -0.374397 0.329324 -0.381327 -0.251820 -0.159443 0.229471 0.286677 0.237770 0.281578 0.258257 0.260222 0.266201 0.260014 0.265853</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.61542693e+00 8.45908857e-01 8.47712865e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.1060 2.1501 0.2155</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.6399</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-75.3929 -88.6127 -96.2559</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-5.6086 -0.5769 0.7535</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.3609 -1.8588 -9.5021 -5.6086 -0.5769 0.7535</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-189.1097 35.7621 3.1457 -12.8944 -29.7253 -1.6587 11.4927 -0.0128 4.5512 -1.9455</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6281.2657 -819.6232 -109.0025 -318.8752 -25.1309 -6.4430 -31.5226 9.1885 -38.6955 -1098.9674 -1233.1738 -166.8164 13.8110 -0.3730 8.7486</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">-750.111155</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.248E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.508E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.446555,-1.3819845,-7.0645704,-4.1698465,-0.4288743,0.5602167</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H9F1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.6154269 0.8459089 0.0847713</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="F"
                        id="a1"
                        x3="5.60538393"
                        y3="1.25521735"
                        z3="0.10030788">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000019198 0.000013587 0.000006765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000018311 -0.000008329 -0.000052705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000000554 0.000017096 -0.000001607</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000012686 -0.000018975 -0.000002818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000010145 0.000004833 -0.000000469</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000665 0.000003219 0.000008252</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000017846 0.000006952 -0.000000864</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000002986 -0.000002268 0.000035969</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000026316 -0.000024937 -0.000007630</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000023114 0.000009259 0.000006645</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000007249 0.000025689 0.000005755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000033536 0.000021956 0.000004702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000048201 -0.000036387 -0.000011980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000002547 -0.000000614 -0.000015921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000002393 0.000001436 -0.000010169</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000001778 -0.000004480 0.000041131</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000001518 -0.000003140 -0.000000404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000000417 0.000000360 -0.000003781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001945 0.000003730 0.000002362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000001430 -0.000002114 -0.000004119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000001774 -0.000003973 0.000004366</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000006604 0.000001856 -0.000001279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000005862 -0.000000296 -0.000004412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000002184 -0.000000516 -0.000002819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003497 -0.000003946 0.000005029</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.36799682"
                        y3="1.2151023"
                        z3="0.10788285"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.33201584"
                        y3="-2.36244549"
                        z3="-0.23868129"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.74305162"
                        y3="-0.41742998"
                        z3="-0.05572782"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.39768929"
                        y3="-1.09095955"
                        z3="-0.11794058"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.91730642"
                        y3="0.98696243"
                        z3="0.08653274"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.89687992"
                        y3="-1.24580114"
                        z3="-0.1438384"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.33579449"
                        y3="-0.2009925"
                        z3="-0.02402695"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.83178633"
                        y3="-0.26913915"
                        z3="-0.0382494"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.06717954"
                        y3="-0.8686933"
                        z3="-0.08975181"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.2073864"
                        y3="1.55471704"
                        z3="0.13990021"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.19217817"
                        y3="-0.69985379"
                        z3="-0.0931741"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.31568031"
                        y3="0.69521338"
                        z3="0.04839796"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.65225661"
                        y3="-0.67352633"
                        z3="-0.06332179"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.52918788"
                        y3="0.46266404"
                        z3="0.04518584"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.71810086"
                        y3="1.58530856"
                        z3="0.14656452"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.05535138"
                        y3="1.6558449"
                        z3="0.15828835"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.74196446"
                        y3="-2.32391918"
                        z3="-0.2519042"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.76574557"
                        y3="0.81763773"
                        z3="0.06080256"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.09552914"
                        y3="-1.96207902"
                        z3="-0.19035233"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.35849652"
                        y3="2.63230205"
                        z3="0.24898028"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.08678657"
                        y3="-1.32537226"
                        z3="-0.16006573"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.94362278"
                        y3="-1.71797459"
                        z3="-0.15930187"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.6169921"
                        y3="0.45397113"
                        z3="0.04809414"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.91247871"
                        y3="2.64984735"
                        z3="0.24609895"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 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 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">207.13630319999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H9FO2/c14-11-5-3-10(4-6-11)13(15)8-7-12-2-1-9-16-12/h1-9H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,6,7,11,12,10,9,16,4,13,8,5,1,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25FOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s4;s4;s2;s5;s8s9;s6;s7;s1s11s12;s8;s14;s2s15;s6;s7;s9;s10;s11;s12;s14;s15;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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000275730</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">69</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H9FO2)]</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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=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="F"
                        id="a1"
                        x3="5.60538"
                        y3="1.25522"
                        z3="0.10031"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.3680"
                        y3="1.2151"
                        z3="0.10788"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.33202"
                        y3="-2.36245"
                        z3="-0.23868"/>
                  <atom elementType="C"
                        id="a4"
                        x3="1.74305"
                        y3="-0.41743"
                        z3="-0.05573"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.39769"
                        y3="-1.09096"
                        z3="-0.11794"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.91731"
                        y3="0.98696"
                        z3="0.08653"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.89688"
                        y3="-1.2458"
                        z3="-0.14384"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.33579"
                        y3="-0.20099"
                        z3="-0.02403"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.83179"
                        y3="-0.26914"
                        z3="-0.03825"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.06718"
                        y3="-0.86869"
                        z3="-0.08975"/>
                  <atom elementType="C"
                        id="a11"
                        x3="3.20739"
                        y3="1.55472"
                        z3="0.1399"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.19218"
                        y3="-0.69985"
                        z3="-0.09317"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.31568"
                        y3="0.69521"
                        z3="0.0484"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-4.65226"
                        y3="-0.67353"
                        z3="-0.06332"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-5.52919"
                        y3="0.46266"
                        z3="0.04519"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.7181"
                        y3="1.58531"
                        z3="0.14657"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.05535"
                        y3="1.65585"
                        z3="0.15829"/>
                  <atom elementType="H"
                        id="a18"
                        x3="2.74196"
                        y3="-2.32392"
                        z3="-0.2519"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-0.76575"
                        y3="0.81764"
                        z3="0.0608"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.09553"
                        y3="-1.96208"
                        z3="-0.19035"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.3585"
                        y3="2.6323"
                        z3="0.24898"/>
                  <atom elementType="H"
                        id="a22"
                        x3="5.08679"
                        y3="-1.32537"
                        z3="-0.16007"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.94362"
                        y3="-1.71798"
                        z3="-0.1593"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-6.61699"
                        y3="0.45397"
                        z3="0.04809"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.91248"
                        y3="2.64985"
                        z3="0.2461"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a18" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 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 a13" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
                  <bond atomRefs2="a16 a25" order="S"/>
               </bondArray>
               <formula concise="C13H9FO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">207.13630319999993</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/C13H9FO2/c14-11-5-3-10(4-6-11)13(15)8-7-12-2-1-9-16-12/h1-9H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,6,7,11,12,10,9,16,4,13,8,5,1,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25FOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s4;s4;s2;s5;s8s9;s6;s7;s1s11s12;s8;s14;s2s15;s6;s7;s9;s10;s11;s12;s14;s15;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-4671.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=000275730-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">000275730</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">19 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">18.9984033 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="25">1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="25">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">0.000065 0.000024 0.019497 0.006555</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">-2.919593e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">925.9187378817</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">178</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">420</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">178</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">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">25</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">25</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="F"
                                 id="a1"
                                 x3="5.605384"
                                 y3="1.255217"
                                 z3="0.100308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.367997"
                                 y3="1.215102"
                                 z3="0.107883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.332016"
                                 y3="-2.362445"
                                 z3="-0.238681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.743052"
                                 y3="-0.41743"
                                 z3="-0.055728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.397689"
                                 y3="-1.09096"
                                 z3="-0.117941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.917306"
                                 y3="0.986962"
                                 z3="0.086533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.89688"
                                 y3="-1.245801"
                                 z3="-0.143838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.335794"
                                 y3="-0.200992"
                                 z3="-0.024027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.831786"
                                 y3="-0.269139"
                                 z3="-0.038249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.06718"
                                 y3="-0.868693"
                                 z3="-0.089752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.207386"
                                 y3="1.554717"
                                 z3="0.1399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.192178"
                                 y3="-0.699854"
                                 z3="-0.093174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.31568"
                                 y3="0.695213"
                                 z3="0.048398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.652257"
                                 y3="-0.673526"
                                 z3="-0.063322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.529188"
                                 y3="0.462664"
                                 z3="0.045186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.718101"
                                 y3="1.585309"
                                 z3="0.146565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.055351"
                                 y3="1.655845"
                                 z3="0.158288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.741964"
                                 y3="-2.323919"
                                 z3="-0.251904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.765746"
                                 y3="0.817638"
                                 z3="0.060803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.095529"
                                 y3="-1.962079"
                                 z3="-0.190352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.358497"
                                 y3="2.632302"
                                 z3="0.24898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.086787"
                                 y3="-1.325372"
                                 z3="-0.160066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.943623"
                                 y3="-1.717975"
                                 z3="-0.159302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.616992"
                                 y3="0.453971"
                                 z3="0.048094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.912479"
                                 y3="2.649847"
                                 z3="0.246099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 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 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                        </bondArray>
                        <formula concise="C13H9FO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">207.13630319999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9FO2/c14-11-5-3-10(4-6-11)13(15)8-7-12-2-1-9-16-12/h1-9H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,6,7,11,12,10,9,16,4,13,8,5,1,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25FOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s4;s4;s2;s5;s8s9;s6;s7;s1s11s12;s8;s14;s2s15;s6;s7;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="325">0.000000 8.973474 0.000000 6.403968 5.158396 0.000000 4.211853 5.367937 2.409892 0.000000 5.715966 4.421460 1.278892 1.505827 0.000000 3.697847 5.290268 3.719870 1.422294 2.582403 0.000000 3.694684 6.735584 2.799003 1.423124 2.504117 2.449054 0.000000 9.059838 1.422589 4.262720 5.083555 3.839239 5.386884 6.320776 0.000000 6.616647 2.942226 2.403443 2.579164 1.480996 3.025040 3.855900 2.504976 0.000000 7.963376 2.464424 2.830127 3.837012 2.475031 4.398939 4.978657 1.435105 1.374160 0.000000 2.416953 6.584225 4.873934 2.464124 3.867879 1.410496 2.831929 6.776621 4.435437 5.809191 0.000000 2.420101 7.801521 4.205500 2.465641 3.814672 2.837725 1.406564 7.544800 5.042692 6.261636 2.471281 0.000000 1.406995 7.701475 5.030036 2.804859 4.309146 2.416355 2.411946 7.704121 5.237737 6.573111 1.405502 1.407660 0.000000 10.438679 2.290317 5.265565 6.400439 5.067464 6.777819 7.571225 1.399252 3.841895 2.592569 8.171925 8.844525 9.072476 0.000000 11.162879 2.289288 6.512721 7.325996 6.129293 7.465043 8.599605 2.292642 4.754796 3.711633 8.805071 9.791606 9.847615 1.439343 0.000000 10.328865 1.400475 6.421593 6.767450 5.779592 6.662601 8.129419 2.265115 4.310055 3.620132 7.925549 9.201767 9.078056 2.269521 1.388694 0.000000 4.568004 4.445537 4.102128 2.194813 2.837915 1.093398 3.449936 4.771083 2.702864 4.023061 2.154488 3.930933 3.400682 6.168620 6.692729 5.773895 0.000000 4.597112 7.070059 2.410292 2.161252 2.652124 3.428780 1.094539 6.441886 4.127888 5.027111 3.926060 2.183095 3.417883 7.578513 8.732998 8.431691 4.341825 0.000000 6.386261 2.632851 3.377529 2.798757 2.242382 2.688513 4.208858 2.765854 1.093278 2.135441 4.041698 5.187244 5.082916 4.164606 4.776676 4.027131 2.007110 4.719237 0.000000 8.351020 3.435491 2.460814 4.139900 2.642012 4.987620 5.043745 2.160405 2.118072 1.098370 6.371642 6.413885 6.944192 2.865897 4.210092 4.424405 4.810298 4.851397 3.091638 0.000000 2.639501 6.875615 5.860452 3.464589 4.771131 2.193300 3.925185 7.274312 5.104834 6.466040 1.093582 3.451863 2.169965 8.671690 9.150946 8.144822 2.503233 5.019475 4.509745 7.144771 0.000000 2.645029 8.832280 4.867191 3.466383 4.695143 3.931070 2.191412 8.498389 6.013316 7.168873 3.452107 1.093651 2.172746 9.761313 10.767457 10.232395 5.024090 2.550240 6.236459 7.210546 4.337913 0.000000 10.963066 3.340198 5.315450 6.812765 5.378148 7.378988 7.854723 2.214645 4.361305 3.000007 8.788571 9.192595 9.570857 1.088568 2.267132 3.325071 6.889936 7.709993 4.892079 2.858704 9.381727 10.038091 0.000000 12.248722 3.337494 7.503543 8.405977 7.184715 8.551012 9.666428 3.346706 5.830862 4.740172 9.886277 10.871496 10.935333 2.268005 1.087843 2.212557 7.766691 9.767125 5.862550 5.132035 10.212535 11.840094 2.749641 0.000000 10.610923 2.112586 7.270682 7.334533 6.505693 7.031117 8.735801 3.268973 5.025275 4.537471 8.194071 9.707233 9.434967 3.347875 2.281330 1.086706 6.050681 9.142038 4.537259 5.421767 8.270995 10.768132 4.386706 2.786834 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H9FO2</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="F"
                                 id="a1"
                                 x3="5.572221"
                                 y3="-1.220051"
                                 z3="-0.000312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.401251"
                                 y3="-1.217856"
                                 z3="0.005226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.283902"
                                 y3="2.391663"
                                 z3="-0.003034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="1.70299"
                                 y3="0.443906"
                                 z3="0.000427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.354846"
                                 y3="1.114743"
                                 z3="-0.000288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.883051"
                                 y3="-0.966931"
                                 z3="-0.005591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.853386"
                                 y3="1.281666"
                                 z3="0.00578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.374923"
                                 y3="0.204477"
                                 z3="-0.000581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.871212"
                                 y3="0.284005"
                                 z3="0.002247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.109087"
                                 y3="0.88063"
                                 z3="-0.002177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="3.175473"
                                 y3="-1.531862"
                                 z3="-0.006203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.150935"
                                 y3="0.738724"
                                 z3="0.005738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.280207"
                                 y3="-0.662974"
                                 z3="-0.000401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-4.69334"
                                 y3="0.673164"
                                 z3="-0.00471">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-5.565552"
                                 y3="-0.4718"
                                 z3="-0.001101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.749811"
                                 y3="-1.595632"
                                 z3="0.005103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.023866"
                                 y3="-1.643167"
                                 z3="-0.010651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="2.69401"
                                 y3="2.364534"
                                 z3="0.009301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.800661"
                                 y3="-0.806976"
                                 z3="0.008704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.141974"
                                 y3="1.978493"
                                 z3="-0.007804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.33104"
                                 y3="-2.614313"
                                 z3="-0.010777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="5.042953"
                                 y3="1.371463"
                                 z3="0.010093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.989038"
                                 y3="1.720789"
                                 z3="-0.009703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-6.653387"
                                 y3="-0.467914"
                                 z3="-0.00278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.939772"
                                 y3="-2.665599"
                                 z3="0.00942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a18" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 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 a13" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                           <bond atomRefs2="a16 a25" order="S"/>
                        </bondArray>
                        <formula concise="C13H9FO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">207.13630319999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H9FO2/c14-11-5-3-10(4-6-11)13(15)8-7-12-2-1-9-16-12/h1-9H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,14,6,7,11,12,10,9,16,4,13,8,5,1,3,2/E:(3,4)(5,6)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:25FOO1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s3s4;s4;s4;s2;s5;s8s9;s6;s7;s1s11s12;s8;s14;s2s15;s6;s7;s9;s10;s11;s12;s14;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.6138346 0.1837491 0.1649667</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= 6555 NPrTT= 34293 LenC2= 5610 LenP2D= 18806.</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= 178 RedAO= T EigKep= 6.81D-04 NBF= 178</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25.</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">-749.891736025583</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.371066950869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.520669074714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-749.867515720317</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.496448769449</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.081492713565</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.213976993248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.092771053354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011278339789</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.109488302735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016717249381</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.110884471853</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001396169118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.110969025462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000084553609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.111016166228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000047140766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.111023533808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007367580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.111026829219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003295411</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.111143377160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000116547941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.111142679402</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000697758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.111143625257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000945856</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.111143613294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000011963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.111143647510</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000034216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.111143648955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.111143649133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000178</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-750.111143649176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</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">-750.111143649</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.465381758430e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.605084637449e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.182516580075e+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=129890006.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      116080 IEndB=      116080 NGot=   939524096 MDV=   812501671</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   812501671 LenY=   812469546</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=  15931 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=    25.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     26 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=1111111111111111111111111</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= 939523664 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=129781545.</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= 15931 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 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 0 Test12= 8.76D-15 1.28D-09 XBig12= 1.22D+03 2.89D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 75 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 1 Test12= 8.76D-15 1.28D-09 XBig12= 2.26D+02 3.69D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 2 Test12= 8.76D-15 1.28D-09 XBig12= 1.21D+00 1.24D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">75 vectors produced by pass 3 Test12= 8.76D-15 1.28D-09 XBig12= 8.40D-04 2.44D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 8.76D-15 1.28D-09 XBig12= 1.93D-07 4.77D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 8.76D-15 1.28D-09 XBig12= 1.59D-11 3.93D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.76D-15 1.28D-09 XBig12= 2.77D-15 5.31D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.22D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 382 with 78 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 177.44 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">324.686 10.058 150.770 0.121 0.008 56.867</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">626.037 28.716 357.483 0.375 -0.016 82.562</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">PT1078S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-20T03:26:54.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-24.28252 -18.84700 -18.74491 -10.00346 -9.98676 -9.98159 -9.97887 -9.93629 -9.93307 -9.93266 -9.93163 -9.92948 -9.92941 -9.92764 -9.92398 -9.91732 -1.11126 -1.03525 -0.93796 -0.80112 -0.75724 -0.74777 -0.70880 -0.70113 -0.68165 -0.61058 -0.57836 -0.56748 -0.56139 -0.52077 -0.50434 -0.48744 -0.48224 -0.45256 -0.44092 -0.42278 -0.41364 -0.40497 -0.40053 -0.39848 -0.38935 -0.38503 -0.37256 -0.36387 -0.35417 -0.34750 -0.33873 -0.32941 -0.31852 -0.30838 -0.28363 -0.26966 -0.24973 -0.23275 -0.20958 -0.20384</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="122">-0.12011 -0.06801 -0.05732 -0.02280 0.01039 0.04114 0.04358 0.05620 0.08940 0.10005 0.10171 0.10323 0.11307 0.11857 0.13051 0.13702 0.14303 0.15407 0.15766 0.17605 0.19176 0.20130 0.21416 0.22691 0.23955 0.24590 0.25093 0.25707 0.26722 0.27433 0.28178 0.29531 0.29739 0.29930 0.30340 0.31015 0.32375 0.32456 0.33488 0.34078 0.34546 0.35166 0.35873 0.36593 0.36630 0.37883 0.38459 0.39121 0.39185 0.39645 0.39851 0.40360 0.41181 0.41922 0.43228 0.45805 0.46303 0.47759 0.49961 0.50180 0.51897 0.53387 0.55021 0.57272 0.58405 0.59637 0.60963 0.62588 0.63241 0.65493 0.67150 0.71852 0.72440 0.76744 0.77808 0.78115 0.81137 0.84058 0.85309 0.87605 0.88641 0.89848 0.91643 0.92864 0.94247 0.94349 0.97055 0.98172 1.00746 1.03823 1.05933 1.08004 1.09925 1.11796 1.14229 1.18051 1.19291 1.22264 1.30126 1.34505 1.37074 1.41404 1.48330 1.67480 1.70133 1.92104 22.23697 22.38240 22.41416 22.46457 22.51452 22.54892 22.55899 22.60551 22.67168 22.68157 22.69729 22.75094 22.76180 41.48513 41.55427 52.98068</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="25">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="25">F O O C C C C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="25">-0.198629 -0.240467 -0.257284 0.308083 0.107536 -0.305242 -0.322981 0.347408 -0.286592 -0.271523 -0.388776 -0.374424 0.329341 -0.381333 -0.251839 -0.159428 0.229484 0.286702 0.237784 0.281579 0.258270 0.260239 0.266206 0.260023 0.265861</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">F O O C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">-0.198629 -0.240467 -0.257284 0.308083 0.107536 -0.075758 -0.036278 0.347408 -0.048808 0.010056 -0.130505 -0.114185 0.329341 -0.115127 0.008184 0.106433</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.61190709e+00 -8.56835889e-01 3.90368580e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.24686429e+02 1.00582901e+01 1.50770139e+02 1.21408528e-01 8.11211096e-03 5.68665306e+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">-7.5564 -3.0308 -0.0008 -0.0006 -0.0004 3.6921 19.8551 38.4914 50.9191</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="69">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="69">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="69">19.6915 38.4903 50.9173 98.9394 104.5399 164.8648 176.2598 222.8976 281.6932 305.6078 331.6024 369.1363 410.4887 418.1776 494.3834 518.5698 575.4692 584.6445 625.3334 632.7822 682.7547 690.5323 743.4921 748.6396 792.6033 816.3590 820.8242 850.2482 852.0530 868.8216 875.8205 884.0258 891.4684 949.2418 991.6731 993.8718 1001.7277 1019.9796 1026.2116 1056.2701 1106.1797 1133.8198 1156.2499 1183.1805 1202.0150 1223.7609 1256.7002 1277.0608 1293.3042 1327.3591 1370.8397 1379.3878 1409.0160 1465.9166 1491.0381 1514.5728 1543.6823 1595.5354 1606.3175 1647.0487 3121.3936 3156.1464 3158.3435 3169.7481 3178.3179 3182.6729 3221.5690 3236.4040 3266.9943</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="69">3.9015 5.0999 6.5654 6.4545 8.2579 6.4694 3.6171 7.6248 8.5607 5.4396 3.3166 8.7588 2.9177 5.5868 2.9943 4.6635 8.1857 2.9413 7.2172 3.8259 4.2443 6.7292 1.2648 3.4179 6.3466 1.2983 1.3560 4.7319 1.5635 6.6245 4.5542 1.7096 1.5755 1.3850 1.1578 1.3429 3.1849 1.7092 2.5226 2.6005 1.3241 1.5967 1.4178 1.5700 2.1512 2.2877 2.3552 1.4984 1.9685 1.6770 2.7669 5.1232 4.1719 4.8855 2.6943 10.3135 5.4956 7.6956 6.4034 6.6675 1.0902 1.0895 1.0889 1.0895 1.0963 1.0965 1.0927 1.0978 1.1086</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="69">0.0009 0.0045 0.0100 0.0372 0.0532 0.1036 0.0662 0.2232 0.4002 0.2993 0.2149 0.7032 0.2897 0.5756 0.4312 0.7389 1.5972 0.5923 1.6628 0.9026 1.1657 1.8905 0.4119 1.1286 2.3491 0.5098 0.5383 2.0155 0.6688 2.9462 2.0582 0.7872 0.7377 0.7353 0.6708 0.7816 1.8830 1.0477 1.5652 1.7094 0.9546 1.2094 1.1168 1.2949 1.8313 2.0186 2.1915 1.4398 1.9400 1.7409 3.0635 5.7433 4.8800 6.1856 3.5292 13.9391 7.7158 11.5427 9.7347 10.6568 6.2582 6.3943 6.3998 6.4497 6.5251 6.5438 6.6818 6.7750 6.9715</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="69">0.0210 0.9720 0.3127 0.2949 5.3827 1.8761 0.1976 2.7879 6.4285 0.0011 5.0208 1.8190 0.0015 7.8563 12.1897 4.3324 56.6544 9.6951 1.6448 6.6487 5.3942 17.7653 86.3695 6.7326 12.9272 27.6613 25.8911 9.7175 62.8850 14.6979 11.6304 0.8303 2.5901 2.9760 44.0467 6.3918 35.9866 14.3097 99.7115 13.6916 17.9577 2.5896 129.4972 14.9476 8.0037 165.4862 61.9334 83.5305 137.5766 74.1531 29.4204 35.1107 7.2408 34.3308 43.5570 198.5265 69.6149 34.2282 211.1129 270.5886 0.6195 3.8635 0.1775 6.5393 8.4472 5.7722 3.6107 1.0262 0.0042</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="25">9 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
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               <property>
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