<?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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000234322</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="0.09279"
                        y3="-1.08713"
                        z3="-1.21957"/>
                  <atom elementType="F"
                        id="a2"
                        x3="0.03878"
                        y3="1.03112"
                        z3="-1.30779"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.95519"
                        y3="-1.10268"
                        z3="0.06876"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.59406"
                        y3="0.80919"
                        z3="1.23291"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.52626"
                        y3="-0.78429"
                        z3="1.19331"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.03913"
                        y3="1.05279"
                        z3="0.13053"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.35295"
                        y3="0.10047"
                        z3="0.39286"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.02929"
                        y3="0.00537"
                        z3="-0.44445"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.25296"
                        y3="0.00415"
                        z3="0.41406"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.8152"
                        y3="-1.19589"
                        z3="0.58319"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
               </bondArray>
               <formula concise="C2HF2NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.0225064</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/C2HF2NO4/c3-2(4,1(6)7)5(8)9/h6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,1,2,7,3,4,5,6/E:(3,4)(8,9)/CRV:1.3,7.1,8.1,9.1/rA:10FFOO1O1O1NCC3H/rB:;;;;;s5s6;s1s2s7;s3s4s8;s3;/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-4808.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=000234322.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">000234322</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">1 2 3 4 5 6 7 8 9 10</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">19 19 16 16 16 16 14 12 12 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">1 1 0 0 0 0 2 0 0 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">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="9">R1 R2 R3 R4 R5 R6 R7 R8 R9</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="9">1 2 3 3 4 5 6 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="9">8 8 9 10 9 7 7 8 9</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="9">1.341 1.3408 1.3555 1.0065 1.1979 1.2056 1.2027 1.5691 1.5431</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="9">estimate D2E/DX2|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="13">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="13">9 5 5 6 1 1 1 2 2 7 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">3 7 7 7 8 8 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="13">10 6 8 8 2 7 9 7 9 9 4 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="13">112.836 130.0802 115.535 114.3848 104.5214 108.5335 111.117 106.9338 111.3907 113.8365 125.1252 106.8217 128.053</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="13">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="14">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="14">10 10 5 5 5 6 6 6 1 1 2 2 7 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="14">3 3 7 7 7 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="14">9 9 8 8 8 8 8 8 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="14">4 8 1 2 9 1 2 9 3 4 3 4 3 4</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="14">-0.4287 179.7052 -65.269 -177.5108 59.0312 114.6911 2.4494 -121.0087 -2.3633 177.7757 113.7379 -66.1231 -125.2615 54.8775</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="14">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">46</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">100</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">10</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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= 1596 NPrTT= 8707 LenC2= 1523 LenP2D= 5826.</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= 92 RedAO= T EigKep= 3.87D-03 NBF= 92</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92</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 23 out of a maximum of 46</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="24">0.00094 0.00549 0.02242 0.04886 0.06328 0.07585 0.08925 0.13649 0.16231 0.17177 0.19632 0.21494 0.22344 0.25278 0.26052 0.26992 0.29957 0.46857 0.49019 0.54146 0.55523 0.76539 0.89166 1.05890</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.12929334D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00140747 0.00000125 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000118 0.00000068 0.00000068</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="36">R1 R2 R3 R4 R5 R6 R7 R8 R9 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="36">2.64077 2.64201 2.60776 1.87987 2.33649 2.41967 2.39607 3.01034 2.92901 1.94930 2.24218 1.98286 2.05802 1.89882 1.88496 1.95519 1.85542 1.93443 1.93153 2.22242 1.88192 2.17870 -0.02150 3.13808 -2.88475 1.36309 -0.73876 0.27238 -1.76296 2.41837 1.08301 -2.04117 -3.07574 0.08328 -1.02167 2.13734</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="36">-0.00005 0.00013 -0.00003 -0.00003 0.00011 -0.00029 0.00042 -0.00013 -0.00015 0.00001 -0.00003 -0.00001 0.00004 0.00003 0.00000 -0.00003 -0.00004 0.00000 0.00005 -0.00002 -0.00008 0.00010 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 0.00004 0.00003 0.00003 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="36">-0.00014 0.00012 -0.00005 -0.00009 0.00004 -0.00001 0.00022 -0.00037 -0.00047 0.00017 -0.00006 -0.00030 0.00035 -0.00014 0.00021 -0.00018 -0.00008 0.00006 0.00013 -0.00019 -0.00020 0.00040 0.00039 0.00048 -0.00414 -0.00403 -0.00414 -0.00281 -0.00271 -0.00281 0.00167 0.00176 0.00141 0.00150 0.00143 0.00152</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="36">0.00001 0.00017 0.00005 -0.00001 0.00007 -0.00034 0.00035 -0.00024 -0.00017 0.00000 -0.00008 0.00016 -0.00009 0.00028 -0.00004 -0.00013 -0.00032 -0.00003 0.00023 0.00004 -0.00029 0.00025 -0.00079 -0.00073 0.00203 0.00189 0.00200 0.00201 0.00186 0.00197 0.00079 0.00084 0.00104 0.00109 0.00076 0.00082</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="36">-0.00013 0.00029 0.00000 -0.00009 0.00011 -0.00035 0.00058 -0.00061 -0.00064 0.00016 -0.00014 -0.00014 0.00026 0.00014 0.00017 -0.00030 -0.00040 0.00003 0.00036 -0.00015 -0.00050 0.00064 -0.00039 -0.00025 -0.00210 -0.00215 -0.00214 -0.00081 -0.00085 -0.00084 0.00246 0.00260 0.00245 0.00259 0.00220 0.00235</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="36">2.64064 2.64229 2.60776 1.87978 2.33660 2.41933 2.39665 3.00973 2.92836 1.94946 2.24204 1.98272 2.05828 1.89896 1.88513 1.95489 1.85503 1.93446 1.93189 2.22227 1.88142 2.17934 -0.02189 3.13783 -2.88685 1.36095 -0.74090 0.27158 -1.76381 2.41753 1.08546 -2.03856 -3.07329 0.08587 -1.01948 2.13969</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">0.000422 0.000101 0.003813 0.001407</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.675608e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="9">R1 R2 R3 R4 R5 R6 R7 R8 R9</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="9">1 2 3 3 4 5 6 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="9">8 8 9 10 9 7 7 8 9</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="9">1.3974 1.3981 1.38 0.9948 1.2364 1.2804 1.2679 1.593 1.55</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="9">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0004|-DE/DX =   -0.0001|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="13">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="13">9 5 5 6 1 1 1 2 2 7 3 3 4</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">3 7 7 7 8 8 8 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="13">10 6 8 8 2 7 9 7 9 9 4 8 8</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="13">111.6866 128.4674 113.6094 117.9161 108.7944 108.0004 112.024 106.3078 110.8348 110.6686 127.3352 107.8261 124.8301</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="13">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="13">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="13">10 10 5 5 5 6 6 6 1 1 2 2 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="13">3 3 7 7 7 7 7 7 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="13">9 9 8 8 8 8 8 8 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="13">4 8 1 2 9 1 2 9 3 4 3 4 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="13">-1.2317 179.7987 -165.2841 78.0993 -42.3281 15.6064 -101.0102 138.5624 62.0518 -116.9502 -176.2267 4.7714 -58.5375</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="13">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.09279"
                                 y3="-1.087126"
                                 z3="-1.219565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="0.038781"
                                 y3="1.031122"
                                 z3="-1.307794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.955187"
                                 y3="-1.10268"
                                 z3="0.068758">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.594058"
                                 y3="0.809193"
                                 z3="1.232911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.526259"
                                 y3="-0.784292"
                                 z3="1.193313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.039132"
                                 y3="1.052789"
                                 z3="0.130525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.352949"
                                 y3="0.100466"
                                 z3="0.392859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.029293"
                                 y3="0.005365"
                                 z3="-0.444449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.252958"
                                 y3="0.004154"
                                 z3="0.414057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.8152"
                                 y3="-1.195891"
                                 z3="0.583185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                        </bondArray>
                        <formula concise="C2HF2NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.0225064</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C2HF2NO4/c3-2(4,1(6)7)5(8)9/h6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,1,2,7,3,4,5,6/E:(3,4)(8,9)/CRV:1.3,7.1,8.1,9.1/rA:10FFOO1O1O1NCC3H/rB:;;;;;s5s6;s1s2s7;s3s4s8;s3;/rC:;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="55">0.000000 2.120772 0.000000 2.419551 3.228609 0.000000 3.529323 3.028299 2.267361 0.000000 2.822857 3.429848 3.672392 3.503875 0.000000 3.192213 2.463866 4.539212 3.804558 2.183443 0.000000 2.366070 2.342089 3.535020 3.145287 1.205637 1.202741 0.000000 1.341034 1.340758 2.330087 2.468794 2.355150 2.338193 1.569138 0.000000 2.381313 2.384958 1.355521 1.197898 2.992145 3.466682 2.607772 1.543114 0.000000 3.423177 4.084189 1.006452 2.435917 4.403401 5.368985 4.369237 3.254257 1.977198 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.4064376 1.4051286 1.3293315</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="30">-18.82912 -14.26517 -10.15531 -10.10028 -1.25852 -1.22087 -1.17278 -1.09704 -1.06863 -1.01507 -0.77839 -0.69535 -0.60643 -0.58377 -0.55213 -0.54568 -0.53143 -0.48731 -0.46881 -0.46273 -0.44081 -0.42328 -0.41433 -0.39342 -0.38208 -0.33517 -0.32572 -0.30563 -0.29607 -0.28831</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="57">-0.15190 -0.11471 -0.01327 0.02942 0.04136 0.09437 0.10771 0.14392 0.17546 0.21542 0.24277 0.25090 0.27199 0.29670 0.30522 0.37067 0.39039 0.45360 0.47895 0.50109 0.50616 0.55176 0.55803 0.56693 0.59588 0.61799 0.64155 0.67380 0.69019 0.71493 0.75394 0.76422 0.77450 0.82384 0.85460 0.91030 0.95716 1.00150 1.03619 1.10640 1.13715 1.17080 1.47161 1.55039 1.64540 1.75497 1.88088 1.99923 22.20957 22.40907 31.18711 41.38308 41.41734 41.47056 41.53984 52.91703 52.96299</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="92">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="92">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="92">-24.34484 -24.34179 -18.86388 -18.85291 -18.85188 -18.82912 -14.26517 -10.15531 -10.10028 -1.25852 -1.22087 -1.17278 -1.09704 -1.06863 -1.01507 -0.77839 -0.69535 -0.60643 -0.58377 -0.55213 -0.54568 -0.53143 -0.48731 -0.46881 -0.46273 -0.44081 -0.42328 -0.41433 -0.39342 -0.38208 -0.33517 -0.32572 -0.30563 -0.29607 -0.28831 -0.15190 -0.11471 -0.01327 0.02942 0.04136 0.09437 0.10771 0.14392 0.17546 0.21542 0.24277 0.25090 0.27199 0.29670 0.30522 0.37067 0.39039 0.45360 0.47895 0.50109 0.50616 0.55176 0.55803 0.56693 0.59588 0.61799 0.64155 0.67380 0.69019 0.71493 0.75394 0.76422 0.77450 0.82384 0.85460 0.91030 0.95716 1.00150 1.03619 1.10640 1.13715 1.17080 1.47161 1.55039 1.64540 1.75497 1.88088 1.99923 22.20957 22.40907 31.18711 41.38308 41.41734 41.47056 41.53984 52.91703 52.96299</array>
                     <matrix cols="92"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
                             rows="92">0.00010 0.57955 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.07627 0.04747 -0.10145 0.01204 0.00726 0.00732 0.03705 -0.00717 -0.03103 0.02888 -0.02008 -0.01384 0.01314 0.00265 0.00085 -0.00114 0.00000 0.00241 0.00118 -0.00263 -0.00175 0.00014 -0.00068 0.00352 -0.00042 -0.00236 -0.00768 0.00180 0.01103 0.01463 -0.03395 -0.03454 0.00084 0.00834 0.00290 0.01620 0.00094 0.00879 -0.00766 -0.00326 -0.00701 -0.01847 0.00648 0.00670 0.00575 0.00490 -0.00496 -0.00145 -0.00642 0.00801 -0.00378 -0.00241 0.01799 0.00465 -0.01659 -0.00210 -0.00709 0.00273 0.00869 -0.00194 -0.01204 0.01424 -0.00386 0.00421 0.00041 0.00705 -0.00217 0.00289 0.02883 -0.01746 -0.00905 -0.01037 -0.09551 -0.11157 -0.00210 0.00088 0.00062 -0.00563 0.00224 0.00122 0.00100 1.15366 -1.29600 0.00007 0.46067 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.10113 0.06293 -0.13453 0.01589 0.00963 0.00978 0.04952 -0.00963 -0.04137 0.03845 -0.02686 -0.01846 0.01742 0.00356 0.00117 -0.00149 -0.00001 0.00334 0.00164 -0.00346 -0.00253 0.00020 -0.00096 0.00460 -0.00056 -0.00312 -0.01020 0.00240 0.01467 0.01933 -0.04537 -0.04647 0.00115 0.01123 0.00424 0.02172 0.00119 0.01155 -0.00979 -0.00312 -0.00886 -0.02422 0.00985 0.00696 0.00836 0.00700 -0.00649 -0.00211 -0.00827 0.01095 -0.00508 -0.00372 0.02546 0.00536 -0.02341 -0.00357 -0.01156 0.00472 0.01061 -0.00206 -0.01747 0.02037 -0.00612 0.00639 0.00122 0.00981 -0.00338 0.00656 0.04720 -0.02782 -0.01481 -0.01788 -0.15604 -0.18545 -0.00011 -0.00003 -0.00017 0.00413 -0.00164 -0.00089 -0.00074 -1.25417 1.41052 0.00010 0.00670 -0.00010 0.00009 0.00010 -0.00005 0.00014 0.00000 -0.00002 0.30077 -0.18674 0.39952 -0.04554 -0.02847 -0.03059 -0.15320 0.03086 0.12610 -0.11644 0.08440 0.05734 -0.05172 -0.01180 -0.00397 0.00434 -0.00049 -0.01277 -0.00595 0.00837 0.01292 -0.00084 0.00390 -0.01118 0.00196 0.00886 0.02915 -0.00707 -0.04318 -0.05389 0.13558 0.14533 -0.00497 -0.03472 -0.01967 -0.06670 -0.00162 -0.02774 0.01711 -0.02218 0.01341 0.05773 -0.05615 0.03189 -0.04170 -0.02736 0.01265 0.00965 0.01395 -0.03561 0.01661 0.02160 -0.10823 0.00732 0.09594 0.03026 0.08443 -0.04012 -0.00307 -0.00813 0.08536 -0.08270 0.04108 -0.03891 -0.01770 -0.03242 0.02380 -0.09465 -0.36659 0.20074 0.11695 0.16665 1.27244 1.60748 0.00640 -0.00006 -0.00674 0.01179 -0.00589 -0.00262 -0.00129 0.28221 -0.33423 -0.00052 -0.00498 0.00034 -0.00039 -0.00024 0.00006 -0.00076 0.00073 -0.00044 0.22882 -0.14749 0.33078 -0.05206 -0.03073 -0.02458 -0.14337 0.02490 0.14764 -0.15457 0.08744 0.06023 -0.07000 -0.00548 -0.01429 0.00297 0.01972 -0.00230 -0.01019 0.04392 -0.03290 -0.00046 0.00339 -0.05330 -0.00155 0.02154 0.09810 -0.02182 -0.13760 -0.21833 0.44642 0.44211 -0.00524 -0.14055 -0.00724 -0.26122 -0.03350 -0.23162 0.22896 0.30718 0.24049 0.51022 0.04946 -0.58109 0.01335 -0.14812 0.20796 0.01784 0.25989 -0.15772 0.03239 -0.00865 -0.17713 -0.26297 0.19691 -0.10656 -0.16051 0.09732 -0.32981 0.12967 0.00798 -0.46860 -0.05878 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0.00024 0.06384 0.07751 -0.00996 -0.00122 0.01758 0.00757 0.02240 0.00619 0.17057 0.07686 -0.30940 0.24569 0.03235 -0.05163 -0.16095 1.35544 1.04769 0.69752 -0.24476 -0.36796 -0.10081 -1.12986 -0.04091 -1.10202 0.75451 -0.59029 0.53818 -0.54956 0.02625 0.25666 0.03766 0.14757 -0.32562 0.29759 0.27422 -0.80515 0.87082 -0.86877 -0.30485 0.43511 -0.09665 0.47001 1.12837 0.61385 -0.95753 0.42336 -0.05376 0.64812 0.47086 -0.31745 -0.63937 -0.90695 0.52864 0.42846 0.60537 -0.03256 -0.14859 0.04677 0.00323 -0.03102 -0.15189 0.04105 0.02938 -0.07284 0.00002 -0.00003 0.00035 -0.00001 0.00004 -0.00006 0.00003 0.00002 0.00034 0.00215 -0.00154 0.00380 0.06939 -0.00555 0.09404 -0.04798 0.13432 -0.11086 -0.11628 -0.07629 -0.04834 -0.04306 0.00411 -0.07407 -0.01524 0.00627 -0.05151 -0.01147 0.04995 0.12647 0.00430 -0.00311 -0.02338 -0.00364 -0.01228 -0.02463 -0.00395 0.21290 -0.05779 -0.00867 -0.00373 -0.07518 0.03331 -0.11778 0.02104 0.00060 -0.03528 -0.00261 0.07738 0.00936 -0.09670 -0.02382 0.06485 -0.08967 0.07174 -0.09579 0.00153 -0.21708 -0.07742 0.18372 0.25393 -0.09051 -0.06065 0.19439 -0.22733 -0.01801 -0.34261 0.35202 0.70748 0.37883 0.17728 -0.19958 -0.14074 0.26132 0.05056 -0.15587 0.75810 -0.51961 -0.07584 0.35067 -0.08930 -0.17076 -0.02950 -0.01145 -0.00979 -0.00124 -0.02396 -0.00670 0.01269 -0.00366 -0.00620 0.00142 -0.00028 0.00005 0.00041 -0.00020 -0.00007 -0.00015 -0.00001 0.00184 -0.00031 -0.00194 -0.00186 0.00055 0.00681 -0.00265 -0.00947 -0.02581 0.05161 -0.04328 -0.06653 -0.04380 -0.02795 -0.03404 0.00533 -0.02871 -0.00273 -0.00186 -0.01392 -0.01025 0.03207 0.08186 0.00395 -0.00249 -0.02649 -0.00193 -0.03335 -0.04910 -0.01824 1.21075 -0.60759 0.09584 0.08740 -0.63317 0.40510 -0.52480 0.23828 0.06038 0.37843 0.02841 0.53861 0.07020 -0.44035 -0.27792 -0.19785 -0.05320 -0.10796 -0.06152 0.05372 0.05175 0.04955 0.01959 -0.01655 0.16844 0.17652 -0.59847 0.11168 -0.22663 1.02054 -1.21289 -0.75549 -0.38268 -1.33954 0.06306 0.04581 -0.26882 0.14184 0.13425 0.19140 0.10754 0.29287 -0.27061 -0.07391 0.27963 -0.16423 -0.05116 0.07288 0.00010 -0.01515 0.01504 0.00403 -0.00536 0.02175 0.01457</matrix>
                     <list dictRef="x:label">
                        <scalar dataType="xsd:string" dictRef="x:label">1   F  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2   F  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3   O  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4   O  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   O  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   O  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7   N  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  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="92">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</array>
                     <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="92">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  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  H  1S|2S</array>
                     <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="92">1.13098 0.86124 1.03205 0.89998 1.42362 1.22374 1.29048 0.46928 0.35438 0.41058 1.13098 0.86124 1.03310 0.89622 1.41857 1.25105 1.26716 0.47377 0.37066 0.39502 1.13233 0.85941 0.95549 0.87495 1.07743 1.15486 1.22888 0.28842 0.35381 0.45114 1.13250 0.85913 0.98320 0.82774 1.22250 1.12862 1.04524 0.37763 0.30044 0.26289 1.13264 0.85883 0.99010 0.90041 1.29244 1.03374 1.01238 0.39841 0.25517 0.25969 1.13266 0.85884 0.99220 0.90438 1.15409 0.99946 1.18102 0.30598 0.22299 0.35616 1.15952 0.83065 0.91286 0.50236 1.00961 0.97722 0.99972 0.19993 0.11834 0.20162 1.17462 0.81382 0.81831 0.30141 0.91382 0.69194 0.80004 0.08152 0.03864 0.06294 1.17448 0.81417 0.81480 0.16070 0.85829 0.81442 0.83624 0.13801 0.10398 0.13495 0.45931 0.12946</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.0571 -1.3627 0.0029</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.3471</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-43.5761 -52.9143 -52.1816</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.3191 -2.5564 -1.9471</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.9812 -3.3569 -2.6243 3.3191 -2.5564 -1.9471</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-37.3220 0.2965 -13.4270 -4.8846 -17.7168 -2.9856 0.2104 -0.8847 -2.5397 10.4081</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-500.1064 -227.1641 -251.5081 0.9241 -22.0283 -32.6390 -4.5357 6.8590 -2.9237 -130.8618 -143.8842 -82.1381 -15.5080 -2.6381 -1.7110</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="0.066161"
                                 y3="-0.335518"
                                 z3="-1.731762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="0.093021"
                                 y3="1.693031"
                                 z3="-0.706763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.377227"
                                 y3="-1.371676"
                                 z3="0.478227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.235571"
                                 y3="0.811204"
                                 z3="0.507975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.093948"
                                 y3="0.170567"
                                 z3="1.627766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.198746"
                                 y3="-0.671421"
                                 z3="-0.199135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.220125"
                                 y3="-0.117346"
                                 z3="0.386515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.030952"
                                 y3="0.315988"
                                 z3="-0.499314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.358224"
                                 y3="-0.014391"
                                 z3="0.229785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.208226"
                                 y3="-1.64734"
                                 z3="0.950507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                        </bondArray>
                        <formula concise="C2HF2NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.0225064</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C2HF2NO4/c3-2(4,1(6)7)5(8)9/h6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,1,2,7,3,4,5,6/E:(3,4)(8,9)/CRV:1.3,7.1,8.1,9.1/rA:10FFOO1O1O1NCC3H/rB:;;;;;s5s6;s1s2s7;s3s4s8;s3;/rC:;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="55">0.000000 2.272962 0.000000 2.835674 3.599758 0.000000 3.410185 2.770478 2.345764 0.000000 3.549492 2.961380 3.131558 3.570720 0.000000 2.647583 3.206617 3.706314 4.728779 2.295014 0.000000 2.422050 2.396473 2.885826 3.580334 1.280437 1.267945 0.000000 1.397433 1.398089 2.369863 2.473907 2.410604 2.456957 1.593004 0.000000 2.445336 2.428688 1.379966 1.236420 2.828729 3.642486 2.585159 1.549964 0.000000 3.753436 4.381821 0.994786 2.498204 3.829858 4.657843 3.796388 3.270651 1.976984 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1959693 1.4199234 1.3029301</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= 91 91 91 91 91 MxSgAt= 10 MxSgA2= 10.</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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= 1596 NPrTT= 8707 LenC2= 1518 LenP2D= 5780.</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= 92 RedAO= T EigKep= 3.90D-03 NBF= 92</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92</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= 91 91 91 91 91 MxSgAt= 10 MxSgA2= 10.</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">-631.000244402812</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.072016873251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.071772470439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.248077075160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.176060201909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.212617491504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.035459583656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.221830886870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.009213395366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.348308746859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.126477859989</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.350902818204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002594071345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.353103114148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002200295944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.353159788508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056674360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.353162381979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002593471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.353116160136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000046221843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.353116023154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000136982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.353116164829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000141676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.353116224294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.353116244991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.353116249816</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.353116249982</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.353116249998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.353116250001</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-631.353116250</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">6.300130787936e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.487514196235e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.280475669512e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=10112909.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       45066 IEndB=       45066 NGot=   939524096 MDV=   930326250</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   930326250 LenY=   930317345</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=   4278 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">-1.20276833e+00 -5.36109999e-01 1.15399712e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="10">9 9 8 8 8 8 7 6 6 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011937107 -0.052334200 -0.021229611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003781482 0.051764523 -0.024509884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023137534 -0.023271357 -0.001380848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010591252 0.053666510 0.046154130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013277410 -0.076200969 0.067779139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.063811358 0.078773269 -0.017739764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.058613495 0.000859712 -0.034239800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018151498 0.000660281 0.019092102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016279289 -0.037079630 -0.029653186</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008970096 0.003161861 -0.004272278</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.078773269</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.037384333</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-631.382040848419</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.382245662740</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000204814321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.382181745786</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000063916954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.382247935345</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000066189560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.382249665905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001730559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.382250779560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001113656</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.382218660807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000032118754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.382218706798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.382218690876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000015922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.382218707373</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.382218709906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.382218710154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.382218710171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.382218710179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-631.382218710</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.290073268859e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.462933225262e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.165211885139e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=10112909.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       45066 IEndB=       45066 NGot=   939524096 MDV=   930326250</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   930326250 LenY=   930317345</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=   4278 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="92">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="92">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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="92">-24.350406 -24.349139 -18.874466 -18.860954 -18.856542 -18.835921 -14.257639 -10.168195 -10.109045 -1.220894 -1.163939 -1.161167 -1.084282 -1.019989 -1.010173 -0.780138 -0.682256 -0.615048 -0.562570 -0.552313 -0.545497 -0.501855 -0.486221 -0.470499 -0.452335 -0.431098 -0.420449 -0.411400 -0.397110 -0.387125 -0.338684 -0.319871 -0.309642 -0.294646 -0.291304 -0.175660 -0.132227 -0.023982 -0.012986 0.019391 0.031530 0.082063 0.098900 0.148003 0.190561 0.224568 0.241485 0.249042 0.287141 0.298157 0.348403 0.382397 0.439511 0.451852 0.478449 0.486568 0.544825 0.555577 0.562467 0.596598 0.624463 0.654338 0.672713 0.699057 0.717795 0.733019 0.758560 0.776871 0.811791 0.871886 0.929671 0.937534 0.992368 1.026573 1.066125 1.125665 1.152768 1.502285 1.549609 1.632998 1.676288 1.861184 2.002320 22.214034 22.396144 31.181283 41.379363 41.396842 41.461887 41.489915 52.906308 52.947445</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="92">37.166384 37.166530 29.115722 29.116312 29.116395 29.116642 22.047435 15.961893 15.956949 3.289707 2.685816 3.863498 2.560299 2.845358 2.864347 2.280857 2.093224 2.637454 2.390240 2.496777 2.574878 2.114295 2.686220 2.568898 1.883022 3.030032 2.757873 3.225264 3.368421 2.798223 2.445958 2.524353 2.561077 2.620903 2.572407 2.890282 2.581038 2.295721 3.754730 2.995019 3.251512 2.986249 3.447998 2.515102 2.082870 3.062283 1.838143 2.034382 1.597766 1.912211 1.662627 2.442330 3.426067 2.308587 2.702413 2.445105 2.606974 2.457187 2.493502 2.380791 2.602102 2.687109 2.649144 2.563351 2.580556 2.861061 2.546833 2.912307 2.866919 3.147969 2.974264 3.118914 3.293333 3.376246 3.297512 3.414623 3.576936 4.756684 5.009895 5.160752 5.315797 6.381025 6.366765 57.412671 57.379058 80.077664 105.855865 105.849943 105.842488 105.839507 135.434725 135.436649</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.290073268859D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT754.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-15T13:16:16.000+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">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">F F O O O O N C C H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.096329 -0.097768 -0.376733 -0.139903 -0.133827 -0.107768 0.088173 0.302955 0.149972 0.411228</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="30">-18.83592 -14.25764 -10.16820 -10.10905 -1.22089 -1.16394 -1.16117 -1.08428 -1.01999 -1.01017 -0.78014 -0.68226 -0.61505 -0.56257 -0.55231 -0.54550 -0.50186 -0.48622 -0.47050 -0.45234 -0.43110 -0.42045 -0.41140 -0.39711 -0.38713 -0.33868 -0.31987 -0.30964 -0.29465 -0.29130</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="57">-0.17566 -0.13223 -0.02398 -0.01299 0.01939 0.03153 0.08206 0.09890 0.14800 0.19056 0.22457 0.24148 0.24904 0.28714 0.29816 0.34840 0.38240 0.43951 0.45185 0.47845 0.48657 0.54482 0.55558 0.56247 0.59660 0.62446 0.65434 0.67271 0.69906 0.71780 0.73302 0.75856 0.77687 0.81179 0.87189 0.92967 0.93753 0.99237 1.02657 1.06612 1.12566 1.15277 1.50229 1.54961 1.63300 1.67629 1.86118 2.00232 22.21403 22.39614 31.18128 41.37936 41.39684 41.46189 41.48992 52.90631 52.94745</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="92">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="92">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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="92">-24.35041 -24.34914 -18.87447 -18.86095 -18.85654 -18.83592 -14.25764 -10.16820 -10.10905 -1.22089 -1.16394 -1.16117 -1.08428 -1.01999 -1.01017 -0.78014 -0.68226 -0.61505 -0.56257 -0.55231 -0.54550 -0.50186 -0.48622 -0.47050 -0.45234 -0.43110 -0.42045 -0.41140 -0.39711 -0.38713 -0.33868 -0.31987 -0.30964 -0.29465 -0.29130 -0.17566 -0.13223 -0.02398 -0.01299 0.01939 0.03153 0.08206 0.09890 0.14800 0.19056 0.22457 0.24148 0.24904 0.28714 0.29816 0.34840 0.38240 0.43951 0.45185 0.47845 0.48657 0.54482 0.55558 0.56247 0.59660 0.62446 0.65434 0.67271 0.69906 0.71780 0.73302 0.75856 0.77687 0.81179 0.87189 0.92967 0.93753 0.99237 1.02657 1.06612 1.12566 1.15277 1.50229 1.54961 1.63300 1.67629 1.86118 2.00232 22.21403 22.39614 31.18128 41.37936 41.39684 41.46189 41.48992 52.90631 52.94745</array>
                        <matrix cols="92"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="92">0.57957 -0.00040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.08925 0.02977 0.10092 0.00944 -0.00588 -0.00267 0.03578 -0.00375 -0.02740 0.03362 0.01825 -0.00306 0.00406 0.00359 -0.00120 0.00106 -0.00022 0.00025 0.00029 -0.00112 0.00013 -0.00049 0.00030 0.00064 0.00352 -0.00272 -0.00074 -0.01268 0.01158 -0.02206 0.01223 -0.03804 0.00125 -0.00043 0.00381 0.00690 -0.01547 -0.00698 0.00759 0.00203 -0.01800 0.01090 0.00187 0.00184 0.01524 0.00526 0.00021 0.01187 -0.00252 -0.00017 -0.00145 0.00932 0.00607 -0.00424 0.01644 0.00757 0.00780 -0.00671 -0.01242 -0.00491 0.01216 -0.00377 -0.00829 0.00808 0.00356 0.01485 -0.02104 0.01226 0.00856 0.00857 -0.00873 -0.01440 -0.09875 -0.11037 -0.00174 0.00075 0.00245 -0.00068 0.00114 -0.00074 0.00182 1.13634 -1.31119 0.46068 -0.00032 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 -0.11829 0.03949 0.13377 0.01247 -0.00778 -0.00357 0.04776 -0.00504 -0.03658 0.04479 0.02445 -0.00420 0.00552 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0.07447 0.00733 -0.27017 0.32910 -0.09698 -0.02054 -0.37872 -0.07059 0.08541 0.00364 -0.01098 0.00058 -0.00623 -0.00381 -0.00385 0.02660</matrix>
                        <list dictRef="x:label">
                           <scalar dataType="xsd:string" dictRef="x:label">1   F  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2   F  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6   O  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">7   N  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  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="92">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</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="x:label" size="92">1   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  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  H  1S|2S</array>
                        <matrix cols="1" dataType="xsd:double" dictRef="g:totaloccup" rows="92">1.13105 0.86119 1.03591 0.90792 1.41658 1.34177 1.14557 0.48197 0.45482 0.33901 1.13105 0.86120 1.03499 0.91266 1.42082 1.08391 1.40049 0.48111 0.30924 0.48516 1.13235 0.85939 0.95582 0.88031 1.16980 1.06371 1.21784 0.39017 0.27252 0.44779 1.13261 0.85904 0.98888 0.84916 1.12102 1.18955 1.04457 0.28212 0.33297 0.34995 1.13281 0.85873 0.99925 0.93046 1.30810 1.06229 0.90113 0.42444 0.35594 0.18500 1.13282 0.85872 1.00227 0.92700 1.02193 0.99290 1.25475 0.25444 0.30631 0.37008 1.15974 0.83056 0.91295 0.57167 0.97095 0.96625 0.95854 0.16512 0.26275 0.09262 1.17481 0.81374 0.81426 0.34293 0.89011 0.69265 0.74809 0.07140 0.03794 0.06631 1.17457 0.81417 0.81488 0.18149 0.87001 0.80949 0.78450 0.12839 0.07906 0.15997 0.46394 0.12080</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">F F O O O O N C C H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">-0.115798 -0.120611 -0.389690 -0.149867 -0.158165 -0.121233 0.108850 0.347761 0.183485 0.415267</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">-9.54151330e-01 -7.39756593e-01 1.56608770e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.4252 -1.8803 0.3981</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.0944</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-49.4715 -49.6184 -51.4756</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">8.5365 -2.2161 -3.3658</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.7170 0.5701 -1.2871 8.5365 -2.2161 -3.3658</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-4.3156 -10.7897 -6.8205 -1.6533 -16.5922 1.2032 -4.5075 -4.1577 3.0308 6.8026</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-590.9298 -231.0911 -270.5623 73.4752 1.8506 30.7303 6.4766 0.2448 7.8230 -119.7574 -136.2201 -78.0504 -15.6257 -5.1369 11.3822</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">-631.3822187</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.288E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.7E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.5330705,0.4238359,-0.9569064,6.3466751,-1.647633,-2.5023931</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C2H1F2N1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9541513 -0.7397566 0.1566088</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="0.06616145"
                        y3="-0.33551751"
                        z3="-1.73176223">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000022546 0.000008396 0.000046863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000027631 0.000133985 0.000011107</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000014176 0.000023653 -0.000007306</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000113962 0.000035603 0.000034201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000053108 -0.000030909 -0.000286807</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000358940 -0.000146620 -0.000176810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000498438 0.000204789 0.000366238</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000021200 -0.000264003 0.000124055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000191989 0.000028369 -0.000111095</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000038653 0.000006737 -0.000000445</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="0.09302145"
                        y3="1.69303121"
                        z3="-0.7067625"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.37722682"
                        y3="-1.37167597"
                        z3="0.47822724"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.23557104"
                        y3="0.81120439"
                        z3="0.50797464"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.09394754"
                        y3="0.17056689"
                        z3="1.62776551"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.19874641"
                        y3="-0.67142055"
                        z3="-0.19913519"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.22012467"
                        y3="-0.11734562"
                        z3="0.38651467"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.03095195"
                        y3="0.31598771"
                        z3="-0.49931394"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.35822447"
                        y3="-0.01439089"
                        z3="0.22978524"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.20822623"
                        y3="-1.64733965"
                        z3="0.95050658"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.0225064</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C2HF2NO4/c3-2(4,1(6)7)5(8)9/h6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,1,2,7,3,4,5,6/E:(3,4)(8,9)/CRV:1.3,7.1,8.1,9.1/rA:10FFOO1O1O1NCC3H/rB:;;;;;s5s6;s1s2s7;s3s4s8;s3;/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-KIMIK2033</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000234322</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">24</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C2HF2NO4)]</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="0.06616"
                        y3="-0.33552"
                        z3="-1.73176"/>
                  <atom elementType="F"
                        id="a2"
                        x3="0.09302"
                        y3="1.69303"
                        z3="-0.70676"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.37723"
                        y3="-1.37168"
                        z3="0.47823"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.23557"
                        y3="0.8112"
                        z3="0.50798"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.09395"
                        y3="0.17057"
                        z3="1.62777"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.19875"
                        y3="-0.67142"
                        z3="-0.19914"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.22013"
                        y3="-0.11735"
                        z3="0.38652"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.03095"
                        y3="0.31599"
                        z3="-0.49931"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.35822"
                        y3="-0.01439"
                        z3="0.22979"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.20823"
                        y3="-1.64734"
                        z3="0.95051"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
               </bondArray>
               <formula concise="C2HF2NO4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.0225064</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/C2HF2NO4/c3-2(4,1(6)7)5(8)9/h6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,1,2,7,3,4,5,6/E:(3,4)(8,9)/CRV:1.3,7.1,8.1,9.1/rA:10FFOO1O1O1NCC3H/rB:;;;;;s5s6;s1s2s7;s3s4s8;s3;/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-5751.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=000234322-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">000234322</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">1 2 3 4 5 6 7 8 9 10</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">19 19 16 16 16 16 14 12 12 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="10">1 1 0 0 0 0 2 0 0 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="10">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">0.000513 0.000171 0.017507 0.005040</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-9.561113e-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">486.0224865301</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">92</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">92</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">35</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">35</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">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">10</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">10</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="0.066161"
                                 y3="-0.335518"
                                 z3="-1.731762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="0.093021"
                                 y3="1.693031"
                                 z3="-0.706763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.377227"
                                 y3="-1.371676"
                                 z3="0.478227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-2.235571"
                                 y3="0.811204"
                                 z3="0.507975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="1.093948"
                                 y3="0.170567"
                                 z3="1.627766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.198746"
                                 y3="-0.671421"
                                 z3="-0.199135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.220125"
                                 y3="-0.117346"
                                 z3="0.386515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.030952"
                                 y3="0.315988"
                                 z3="-0.499314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.358224"
                                 y3="-0.014391"
                                 z3="0.229785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.208226"
                                 y3="-1.64734"
                                 z3="0.950507">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                        </bondArray>
                        <formula concise="C2HF2NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.0225064</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C2HF2NO4/c3-2(4,1(6)7)5(8)9/h6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,1,2,7,3,4,5,6/E:(3,4)(8,9)/CRV:1.3,7.1,8.1,9.1/rA:10FFOO1O1O1NCC3H/rB:;;;;;s5s6;s1s2s7;s3s4s8;s3;/rC:;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="55">0.000000 2.272962 0.000000 2.835673 3.599758 0.000000 3.410185 2.770478 2.345763 0.000000 3.549492 2.961381 3.131559 3.570720 0.000000 2.647583 3.206618 3.706313 4.728779 2.295014 0.000000 2.422051 2.396473 2.885826 3.580334 1.280437 1.267945 0.000000 1.397433 1.398089 2.369863 2.473907 2.410605 2.456957 1.593005 0.000000 2.445335 2.428688 1.379966 1.236420 2.828729 3.642485 2.585159 1.549963 0.000000 3.753436 4.381822 0.994786 2.498204 3.829859 4.657843 3.796388 3.270651 1.976984 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C2HF2NO4</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="-0.267213"
                                 y3="1.223609"
                                 z3="1.247997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="-0.080207"
                                 y3="1.488877"
                                 z3="-1.001674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.268251"
                                 y3="-1.151307"
                                 z3="1.040225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.270221"
                                 y3="0.052309"
                                 z3="-0.706191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.999422"
                                 y3="-1.324044"
                                 z3="-1.11256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.294225"
                                 y3="-0.296319"
                                 z3="0.479405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.238938"
                                 y3="-0.452087"
                                 z3="-0.206006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.033001"
                                 y3="0.558974"
                                 z3="0.041256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.321024"
                                 y3="-0.195332"
                                 z3="0.046427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.112609"
                                 y3="-1.674734"
                                 z3="1.092003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                        </bondArray>
                        <formula concise="C2HF2NO4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">140.0225064</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C2HF2NO4/c3-2(4,1(6)7)5(8)9/h6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,1,2,7,3,4,5,6/E:(3,4)(8,9)/CRV:1.3,7.1,8.1,9.1/rA:10FFOO1O1O1NCC3H/rB:;;;;;s5s6;s1s2s7;s3s4s8;s3;/rC:;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.1959689 1.4199234 1.3029301</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= 1596 NPrTT= 8707 LenC2= 1518 LenP2D= 5780.</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= 92 RedAO= T EigKep= 3.90D-03 NBF= 92</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 92</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= 91 91 91 91 91 MxSgAt= 10 MxSgA2= 10.</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">-630.984509778168</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.022428532959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037918754791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.254213650254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.231785117295</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-630.040435787456</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.213777862798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.239785142384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.199349354928</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.370810260199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.131025117815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.373079326175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002269065976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.381965750389</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008886424213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.382172583700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000206833311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.382206087021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033503321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.382209649743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003562722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.382212599208</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002949465</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.382211723494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000875714</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.382212717908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000994413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.382212734662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.382212762179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.382212786278</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000024098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.382212786945</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.382212787051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-631.382212787054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-631.382212787</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.290073054551e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.462933153065e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.165211482922e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=10113057.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       45214 IEndB=       45214 NGot=   939524096 MDV=   930326102</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   930326102 LenY=   930317197</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=   4278 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=    10.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     11 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=1111111111</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= 939523900 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=10079660.</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= 4278 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 33 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 0 Test12= 6.05D-15 3.03D-09 XBig12= 1.22D+02 6.66D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 30 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 1 Test12= 6.05D-15 3.03D-09 XBig12= 1.37D+02 3.06D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 2 Test12= 6.05D-15 3.03D-09 XBig12= 3.65D-01 9.76D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 3 Test12= 6.05D-15 3.03D-09 XBig12= 7.46D-04 5.73D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">30 vectors produced by pass 4 Test12= 6.05D-15 3.03D-09 XBig12= 4.91D-07 9.97D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 6.05D-15 3.03D-09 XBig12= 5.64D-11 1.07D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 6.05D-15 3.03D-09 XBig12= 2.40D-14 2.44D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 164 with 33 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 45.34 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">54.064 -0.964 39.454 -8.954 0.948 42.503</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">115.054 -9.492 80.422 -55.668 16.631 117.103</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">PT159.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-15T13:17:10.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="35">-24.35040 -24.34914 -18.87446 -18.86096 -18.85654 -18.83592 -14.25764 -10.16819 -10.10904 -1.22089 -1.16394 -1.16117 -1.08428 -1.01999 -1.01017 -0.78014 -0.68226 -0.61505 -0.56257 -0.55231 -0.54550 -0.50186 -0.48622 -0.47050 -0.45234 -0.43110 -0.42045 -0.41140 -0.39711 -0.38712 -0.33868 -0.31987 -0.30964 -0.29465 -0.29130</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="57">-0.17566 -0.13223 -0.02398 -0.01299 0.01939 0.03153 0.08206 0.09890 0.14800 0.19056 0.22456 0.24148 0.24905 0.28713 0.29819 0.34838 0.38241 0.43951 0.45183 0.47846 0.48656 0.54483 0.55557 0.56246 0.59659 0.62446 0.65434 0.67270 0.69904 0.71782 0.73301 0.75856 0.77686 0.81178 0.87189 0.92966 0.93752 0.99237 1.02654 1.06610 1.12566 1.15280 1.50229 1.54960 1.63301 1.67630 1.86120 2.00231 22.21404 22.39615 31.18128 41.37936 41.39684 41.46189 41.48991 52.90631 52.94744</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="10">1 2 3 4 5 6 7 8 9 10</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="10">F F O O O O N C C H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="10">-0.115814 -0.120628 -0.389685 -0.149863 -0.158149 -0.121224 0.108778 0.347888 0.183431 0.415267</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="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">F F O O O O N C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">-0.115814 -0.120628 0.025581 -0.149863 -0.158149 -0.121224 0.108778 0.347888 0.183431</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">9.11791419e-01 -5.13353818e-01 6.22342704e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.40638579e+01 -9.63644573e-01 3.94536396e+01 -8.95358599e+00 9.48496382e-01 4.25026375e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.3311 -4.4465 -0.0004 0.0008 0.0010 9.9999 33.0299 68.8645 143.8421</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="24">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="24">32.9225 68.8613 143.8420 217.5563 232.6642 308.6721 342.5375 395.7529 420.5978 515.3231 581.5762 633.9436 656.2149 705.6984 740.4167 895.4282 1020.7265 1081.1516 1131.2271 1194.2489 1312.0095 1455.6125 1695.8749 3537.3530</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="24">15.3327 12.7961 9.6617 10.8046 17.3678 14.8378 13.7872 15.5205 7.6075 4.4700 1.7608 3.8515 8.3944 9.7378 13.2887 10.7917 4.0955 12.6186 3.7140 11.4248 2.7547 14.5938 11.6612 1.0650</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="24">0.0098 0.0358 0.1178 0.3013 0.5539 0.8329 0.9531 1.4322 0.7929 0.6994 0.3509 0.9120 2.1298 2.8573 4.2923 5.0980 2.5140 8.6903 2.8002 9.6004 2.7938 18.2184 19.7597 7.8517</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="24">0.0630 1.8962 2.9111 0.9545 1.7593 1.9325 0.9171 2.6703 7.8324 30.4016 90.9778 110.6827 11.8577 12.7676 37.2348 35.0582 302.7033 125.1459 38.7796 76.4325 14.3728 182.5767 238.6240 75.6353</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="10">9 9 8 8 8 8 7 6 6 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="720">0.00 -0.18 0.17 -0.04 0.13 0.20 0.21 0.15 0.09 -0.16 -0.13 -0.31 0.21 -0.28 0.29 -0.23 0.33 -0.46 0.00 0.01 -0.04 0.00 -0.02 0.08 0.00 -0.01 -0.08 0.21 0.14 -0.04 -0.07 -0.03 0.04 0.06 0.07 0.06 0.10 0.32 0.38 -0.18 -0.39 -0.27 -0.01 0.24 -0.31 0.10 -0.25 0.09 0.02 0.01 -0.08 0.00 0.03 0.03 -0.03 -0.03 0.03 0.07 0.27 0.37 0.00 -0.19 -0.01 0.04 -0.18 -0.03 0.35 0.09 0.14 0.09 0.20 0.08 -0.40 0.04 -0.15 -0.09 0.20 -0.02 -0.14 -0.01 -0.06 0.01 -0.17 -0.02 0.12 0.02 0.06 0.50 0.35 0.22 0.26 -0.27 0.01 -0.28 0.20 0.01 -0.29 0.25 0.08 0.27 -0.08 0.14 -0.11 -0.14 -0.02 0.11 0.04 0.03 0.02 -0.05 -0.08 0.02 0.00 -0.19 0.04 0.05 -0.11 -0.33 0.22 0.47 0.46 0.19 0.10 -0.48 -0.33 -0.07 0.05 -0.06 0.09 -0.04 -0.01 0.07 0.24 0.34 -0.16 -0.21 -0.03 -0.26 0.01 0.04 0.09 -0.04 -0.08 0.14 -0.03 -0.07 0.05 0.10 0.02 0.09 0.45 0.10 0.00 0.38 0.14 0.04 -0.05 0.09 0.05 -0.15 0.22 0.02 -0.09 -0.14 0.06 -0.32 -0.39 -0.07 -0.26 -0.07 -0.05 -0.05 0.02 -0.06 -0.14 -0.03 -0.05 0.05 0.27 0.24 -0.07 0.36 -0.10 -0.18 0.25 0.19 0.26 -0.10 -0.07 0.36 -0.30 0.07 -0.22 -0.11 -0.04 -0.20 -0.17 -0.10 -0.14 -0.13 -0.01 0.07 0.11 0.06 0.22 0.00 0.02 0.26 -0.13 -0.31 -0.17 -0.24 0.11 0.14 -0.13 -0.19 -0.05 0.20 -0.16 0.39 -0.14 -0.04 0.17 0.31 0.21 -0.40 -0.17 0.04 -0.20 0.16 0.23 -0.02 0.05 -0.01 0.16 0.08 -0.22 -0.13 0.09 0.03 0.00 -0.12 -0.18 -0.08 0.21 -0.05 0.23 -0.16 0.08 -0.05 -0.03 0.17 0.18 0.10 0.11 -0.02 -0.01 0.11 -0.07 0.19 -0.03 -0.14 -0.04 -0.20 -0.16 -0.23 -0.04 0.59 0.42 0.12 0.04 -0.07 0.18 -0.02 0.04 -0.24 0.10 -0.04 0.02 -0.05 -0.08 0.06 -0.05 -0.07 0.02 0.02 -0.05 -0.01 -0.04 0.06 -0.11 0.01 0.19 -0.01 -0.02 0.14 0.17 -0.07 -0.41 -0.77 0.01 -0.05 -0.12 -0.01 0.03 0.03 0.00 0.01 0.10 -0.01 0.06 -0.03 0.01 0.04 0.02 -0.04 -0.01 0.00 0.00 0.00 0.05 0.04 -0.04 -0.03 0.06 -0.01 0.04 -0.43 -0.73 -0.48 0.02 0.05 0.00 0.04 -0.10 0.12 0.07 0.19 -0.08 0.04 -0.08 0.14 0.06 -0.04 -0.04 0.05 0.05 0.06 -0.05 0.02 -0.08 -0.15 -0.08 0.01 -0.18 0.00 -0.13 -0.14 -0.22 -0.85 -0.04 0.09 0.10 -0.07 -0.12 0.06 -0.04 -0.04 0.12 0.11 0.12 -0.13 0.03 -0.10 0.10 0.08 -0.10 0.08 -0.18 0.37 -0.40 -0.01 -0.02 0.05 0.18 -0.18 -0.09 -0.31 -0.44 0.40 -0.09 0.09 0.22 0.01 0.10 -0.16 0.05 0.04 0.17 0.08 0.14 0.06 -0.14 0.01 -0.01 0.06 -0.03 -0.14 0.20 -0.09 0.18 0.00 0.08 0.02 -0.15 -0.45 -0.41 -0.25 -0.48 -0.17 0.00 0.07 0.15 0.03 0.12 -0.13 -0.01 -0.08 0.11 0.07 0.07 -0.09 0.35 -0.12 -0.32 -0.15 0.31 0.33 -0.34 -0.39 -0.03 -0.08 0.01 0.00 0.11 -0.06 -0.04 -0.14 -0.28 0.23 0.04 0.09 0.13 0.07 0.12 -0.07 0.00 -0.07 0.03 0.10 -0.03 -0.11 -0.06 0.03 0.03 0.07 -0.02 -0.08 0.16 0.04 0.08 -0.68 -0.39 -0.14 0.18 0.16 0.12 -0.16 -0.30 0.22 -0.01 0.02 0.02 -0.02 0.08 -0.07 0.08 0.18 -0.23 -0.13 -0.03 0.10 0.01 -0.01 -0.01 -0.02 0.00 0.01 0.00 0.02 -0.01 0.08 -0.16 0.06 0.09 -0.18 0.15 -0.41 -0.43 0.65 -0.07 0.13 0.26 -0.01 -0.12 0.17 0.00 0.02 -0.03 -0.07 0.00 0.01 0.02 0.02 -0.01 -0.05 0.00 0.00 0.00 0.00 0.09 0.22 -0.02 -0.86 0.05 -0.06 0.13 0.03 0.05 -0.18 -0.03 0.06 0.06 -0.02 0.10 -0.08 -0.08 0.00 0.05 0.00 0.01 -0.01 0.01 0.03 0.04 0.01 -0.01 0.00 -0.05 0.01 -0.04 0.21 -0.37 0.06 -0.02 0.04 -0.02 0.30 0.48 -0.68 0.01 0.01 0.01 0.01 -0.01 0.01 0.05 0.00 -0.02 0.00 0.00 0.01 -0.02 0.34 0.32 0.36 0.00 -0.19 -0.40 -0.41 -0.15 -0.02 0.03 -0.05 -0.03 0.02 -0.02 -0.18 -0.29 0.37 0.01 -0.02 -0.02 0.00 -0.01 0.00 -0.09 0.08 -0.03 0.01 0.03 -0.04 0.00 0.02 0.01 0.03 0.01 -0.01 -0.02 -0.03 0.00 -0.11 0.09 0.03 0.16 -0.24 0.16 0.28 0.54 -0.69 0.00 0.02 0.02 0.00 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 -0.07 0.23 0.24 -0.36 0.06 0.24 0.51 -0.33 -0.56 -0.02 0.00 -0.02 0.00 -0.02 -0.02 0.01 0.01 -0.04 0.00 0.00 0.00 0.01 -0.01 0.01 -0.04 -0.03 0.06 -0.39 -0.09 0.30 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.05 0.03 0.00 0.61 0.14 -0.47 0.16 0.17 -0.26 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.83 0.54 -0.08</array>
                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:integer" dictRef="x:elementType" size="10">9 9 8 8 8 8 7 6 6 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="10">18.99840 18.99840 15.99491 15.99491 15.99491 15.99491 14.00307 12.00000 12.00000 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">140.98736</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">821.84278 1271.01305 1385.14042</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99957 -0.02369 0.01737 0.0247 0.99787 -0.06036 -0.01591 0.06077 0.99803</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.10539 0.06815 0.06253</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">2.19597 1.41992 1.30293</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">115560.5</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="24">47.37 99.08 206.96 313.01 334.75 444.11 492.83 569.40 605.15 741.43 836.76 912.10 944.15 1015.34 1065.29 1288.32 1468.60 1555.53 1627.58 1718.26 1887.69 2094.30 2439.98 5089.46</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.044015</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.052635</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.053579</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.009287</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-631.338198</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-631.329578</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-631.328634</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-631.372926</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">33.029</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">29.204</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">93.221</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">40.742</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">28.761</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">31.251</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">23.242</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">23.718</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.594</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.983</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">5.645</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.598</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.969</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.186</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.616</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.909</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.752</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.646</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.814</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.979</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.653</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.791</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.858</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.698</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.657</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.369</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.722</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.590</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.200</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.762</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.479</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.978</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.783</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.425</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.890</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.870</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.216</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.621</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.938</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.071</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.482</scalar>
                        </list>
                     </list>
                     <list cmlx:templateRef="totalbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.total">0.535175e-04</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.total">-4.271504</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.total">-9.835501</scalar>
                     </list>
                     <list cmlx:templateRef="totalv0">
                        <scalar dataType="xsd:double" dictRef="cc:q.v0">0.941457e+16</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.v0">15.973801</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.v0">36.781035</scalar>
                     </list>
                     <list cmlx:templateRef="vibbot">
                        <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.188890e-17</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-17.723792</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-40.810539</scalar>
                     </list>
                     <list cmlx:templateRef="vibbot">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.628770e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.798492</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">1.838595</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.299551e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.476470</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">1.097114</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">3</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.141212e+01</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">0.149872</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">0.345093</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.910134e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.040895</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.094163</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.845544e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.072864</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:lnq.vibbot">-0.167775</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:q.vibbot">0.613073e+00</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:logq.vibbot">-0.212488</scalar>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000165060 0.000008403 -0.000107682</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000036652 0.000001753 -0.000002811</array>
                     </property>
                  </atom>
                  <atom elementType="F"
                        id="a2"
                        x3="0.093021"
                        y3="1.693031"
                        z3="-0.706763"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.377227"
                        y3="-1.371676"
                        z3="0.478227"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-2.235571"
                        y3="0.811204"
                        z3="0.507975"/>
                  <atom elementType="O"
                        id="a5"
                        x3="1.093948"
                        y3="0.170567"
                        z3="1.627766"/>
                  <atom elementType="O"
                        id="a6"
                        x3="2.198746"
                        y3="-0.671421"
                        z3="-0.199135"/>
                  <atom elementType="N"
                        id="a7"
                        x3="1.220125"
                        y3="-0.117346"
                        z3="0.386515"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.030952"
                        y3="0.315988"
                        z3="-0.499314"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.358224"
                        y3="-0.014391"
                        z3="0.229785"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.208226"
                        y3="-1.64734"
                        z3="0.950507"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">140.0225064</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C2HF2NO4/c3-2(4,1(6)7)5(8)9/h6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,8,1,2,7,3,4,5,6/E:(3,4)(8,9)/CRV:1.3,7.1,8.1,9.1/rA:10FFOO1O1O1NCC3H/rB:;;;;;s5s6;s1s2s7;s3s4s8;s3;/rC:;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
