<?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-KIMIK2155</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000150188</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Sep-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)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="0.9041"
                        y3="-1.8604"
                        z3="-0.1452"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.5902"
                        y3="1.7092"
                        z3="-0.4895"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-1.4379"
                        y3="-0.2634"
                        z3="1.6374"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="3.0988"
                        y3="0.5248"
                        z3="-0.0765"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-1.7686"
                        y3="-0.8087"
                        z3="-0.8454"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.4470"
                        y3="-0.1329"
                        z3="-0.3990"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.0472"
                        y3="0.0552"
                        z3="-0.0753"/>
                  <atom elementType="C" id="a8" x3="1.3940" y3="0.7761" z3="0.3935"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.5933"
                        y3="0.0345"
                        z3="-1.4726"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.1767"
                        y3="1.8326"
                        z3="0.2161"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.3337"
                        y3="0.5916"
                        z3="1.4701"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
               </bondArray>
               <formula concise="C 3 H 3 Cl 4 F 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.84250319999995</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/C3H3Cl4F/c4-1-2(5)3(6,7)8/h2H,1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,4,1,2,3,5/E:(6,7)/rA:11ClClClClFCCCHHH/rB:;;;;s1;s2s3s5s6;s4s6;s6;s8;s8;/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-20201.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=000150188.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000150188</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="11">1 2 3 4 5 6 7 8 9 10 11</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="11">35 35 35 35 19 12 12 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="11">34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="11">3 3 3 3 1 0 0 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="11">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="10">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="10">1 2 3 4 5 6 6 6 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="10">6 7 7 8 7 7 8 9 10 11</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="10">1.8049 1.7894 1.7854 1.7862 1.3637 1.5404 1.5333 1.0964 1.0931 1.094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="10">estimate D2E/DX2|estimate D2E/DX2|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="18">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 1 1 7 7 8 2 2 2 3 3 5 4 4 4 6 6 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="18">7 8 9 8 9 9 3 5 6 5 6 6 6 10 11 10 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="18">109.4503 109.7742 104.4799 114.7137 108.4556 109.4618 108.6985 107.1156 111.0127 108.2346 113.0836 108.4878 111.7196 106.4401 106.7287 111.4886 112.0007 108.1655</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="18">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="18">7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="18">2 3 5 2 3 5 2 3 5 4 10 11 4 10 11 4 10 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="18">-173.5608 63.9579 -56.1186 62.5565 -59.9249 179.9987 -60.1446 177.3741 57.2976 57.8988 176.8601 -61.7788 -178.3908 -59.4295 61.9316 -56.2338 62.7274 -175.9114</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">56</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">11</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">11</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">11</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= 2485 NPrTT= 11199 LenC2= 2186 LenP2D= 6846.</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= 118 RedAO= T EigKep= 5.57D-03 NBF= 118</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118</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 6 out of a maximum of 56</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="27">0.00326 0.00693 0.03978 0.04822 0.05236 0.05820 0.08120 0.08989 0.09384 0.15272 0.16103 0.16707 0.18727 0.22029 0.23094 0.24738 0.25054 0.26037 0.26854 0.27346 0.28749 0.30338 0.32799 0.34121 0.34503 0.34849 0.46154</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.52393070D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00252645 0.00000352 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000328 0.00000060 0.00000060</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="46">3.55043 3.55385 3.50799 3.53616 2.66982 2.91194 2.88963 2.08340 2.07913 2.07501 1.90180 1.91991 1.83346 1.97707 1.87772 1.94766 1.90775 1.85941 1.89898 1.88780 1.97377 1.93259 1.92114 1.84797 1.86354 1.93667 1.95174 1.93848 -2.99204 1.16784 -0.95409 1.14802 -0.97529 -3.09722 -1.01307 -3.13638 1.02488 1.22879 -3.01461 -0.83961 -2.92132 -0.88154 1.29346 -0.79899 1.24079 -2.86739</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="46">0.00015 -0.00004 -0.00044 0.00005 -0.00097 -0.00012 -0.00003 0.00003 0.00000 0.00008 -0.00002 -0.00002 0.00003 0.00002 0.00005 -0.00006 0.00016 0.00012 -0.00025 0.00010 -0.00010 -0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00004 -0.00003 -0.00005 -0.00001 -0.00006 -0.00003 0.00002 -0.00003 0.00000 0.00004 -0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00004 -0.00005 0.00004 0.00000 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="46">-0.00028 -0.00082 -0.00098 -0.00030 -0.00097 0.00046 0.00071 0.00000 -0.00012 0.00009 0.00043 0.00003 -0.00030 0.00054 0.00017 -0.00091 0.00051 0.00016 -0.00010 0.00006 -0.00028 -0.00032 0.00086 0.00005 0.00035 -0.00013 -0.00018 -0.00089 -0.00160 -0.00200 -0.00164 -0.00232 -0.00272 -0.00237 -0.00164 -0.00204 -0.00169 -0.00429 -0.00378 -0.00518 -0.00333 -0.00282 -0.00422 -0.00339 -0.00288 -0.00428</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="46">0.00107 0.00061 -0.00135 0.00064 -0.00168 -0.00101 -0.00068 0.00011 0.00003 0.00019 -0.00072 -0.00058 0.00040 -0.00016 0.00077 0.00033 0.00012 0.00035 -0.00122 0.00077 -0.00020 0.00023 -0.00067 -0.00071 0.00010 -0.00001 0.00071 0.00049 -0.00102 -0.00017 -0.00119 0.00035 0.00121 0.00018 -0.00053 0.00033 -0.00069 0.00160 0.00031 0.00147 0.00013 -0.00116 0.00000 0.00127 -0.00002 0.00114</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="46">0.00079 -0.00021 -0.00233 0.00034 -0.00265 -0.00055 0.00004 0.00010 -0.00008 0.00029 -0.00029 -0.00054 0.00010 0.00038 0.00094 -0.00058 0.00063 0.00051 -0.00132 0.00083 -0.00049 -0.00009 0.00018 -0.00066 0.00045 -0.00014 0.00053 -0.00040 -0.00262 -0.00217 -0.00284 -0.00197 -0.00152 -0.00219 -0.00217 -0.00171 -0.00238 -0.00269 -0.00347 -0.00370 -0.00320 -0.00398 -0.00422 -0.00212 -0.00291 -0.00314</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="46">3.55122 3.55364 3.50566 3.53649 2.66717 2.91138 2.88967 2.08351 2.07905 2.07530 1.90151 1.91936 1.83356 1.97745 1.87866 1.94707 1.90839 1.85993 1.89766 1.88863 1.97328 1.93250 1.92132 1.84731 1.86399 1.93654 1.95227 1.93808 -2.99467 1.16567 -0.95693 1.14605 -0.97680 -3.09940 -1.01524 -3.13809 1.02250 1.22611 -3.01807 -0.84331 -2.92452 -0.88552 1.28925 -0.80112 1.23789 -2.87054</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">0.000974 0.000171 0.007271 0.002526</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.701809e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="10">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="10">1 2 3 4 5 6 6 6 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="10">6 7 7 8 7 7 8 9 10 11</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="10">1.8788 1.8806 1.8563 1.8713 1.4128 1.5409 1.5291 1.1025 1.1002 1.098</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="10">-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =   -0.001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="18">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="18">1 1 1 7 7 8 2 2 2 3 3 5 4 4 4 6 6 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="18">7 8 9 8 9 9 3 5 6 5 6 6 6 10 11 10 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="18">108.9651 110.0027 105.0496 113.2779 107.5856 111.5925 109.3062 106.5366 108.8036 108.1631 113.0885 110.7292 110.0731 105.8808 106.773 110.9633 111.8264 111.0669</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="17">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="17">1 1 1 8 8 8 9 9 9 1 1 1 7 7 7 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="17">7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="17">2 3 5 2 3 5 2 3 5 4 10 11 4 10 11 4 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="17">-171.4315 66.9123 -54.6654 65.7765 -55.8797 -177.4574 -58.0448 -179.7011 58.7212 70.4047 -172.7242 -48.1058 -167.3795 -50.5084 74.11 -45.779 71.0921</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-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="Cl"
                                 id="a1"
                                 x3="0.9041"
                                 y3="-1.8604"
                                 z3="-0.1452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.5902"
                                 y3="1.7092"
                                 z3="-0.4895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-1.4379"
                                 y3="-0.2634"
                                 z3="1.6374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="3.0988"
                                 y3="0.5248"
                                 z3="-0.0765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-1.7686"
                                 y3="-0.8087"
                                 z3="-0.8454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.4470"
                                 y3="-0.1329"
                                 z3="-0.3990">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.0472"
                                 y3="0.0552"
                                 z3="-0.0753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.3940" y3="0.7761" z3="0.3935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.5933"
                                 y3="0.0345"
                                 z3="-1.4726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.1767"
                                 y3="1.8326"
                                 z3="0.2161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.3337"
                                 y3="0.5916"
                                 z3="1.4701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 3 Cl 4 F 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.84250319999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C3H3Cl4F/c4-1-2(5)3(6,7)8/h2H,1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,4,1,2,3,5/E:(6,7)/rA:11ClClClClFCCCHHH/rB:;;;;s1;s2s3s5s6;s4s6;s6;s8;s8;/rC:;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="66">0.000000 4.368308 0.000000 3.348587 2.904832 0.000000 3.242007 4.853874 4.913284 0.000000 2.956295 2.549179 2.563398 5.104999 0.000000 1.804885 2.748037 2.777913 2.751112 2.358996 0.000000 2.735321 1.789449 1.785355 4.172510 1.363743 1.540389 0.000000 2.735202 3.248971 3.263051 1.786168 3.748133 1.533345 2.588229 0.000000 2.334359 2.922119 3.726475 2.909814 2.585138 1.096377 2.155021 2.161809 0.000000 3.720631 2.858117 3.639978 2.343165 4.096101 2.184949 2.861782 1.093107 2.534803 0.000000 2.967500 3.693001 2.905302 2.347767 4.116630 2.191956 2.888714 1.093958 3.085131 1.771227 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3446426 0.6728439 0.5676465</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="44">-10.12405 -10.01414 -9.98362 -9.22831 -9.22359 -9.20038 -9.19321 -7.05437 -7.04982 -7.03988 -7.03968 -7.03517 -7.03478 -7.02672 -7.01929 -7.01191 -7.01164 -7.00490 -7.00443 -1.18675 -0.88448 -0.84032 -0.80388 -0.79519 -0.70241 -0.63478 -0.57404 -0.51827 -0.50299 -0.49470 -0.46158 -0.42404 -0.40067 -0.38904 -0.37317 -0.37064 -0.33031 -0.32299 -0.30954 -0.29705 -0.28661 -0.28477 -0.27360 -0.26904</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="69">-0.07142 -0.05735 -0.02593 0.00663 0.04429 0.08183 0.10195 0.13234 0.15232 0.16790 0.22295 0.25238 0.27787 0.28756 0.31377 0.33317 0.34261 0.35869 0.40462 0.49127 0.55181 0.57177 0.58242 0.61991 0.62806 0.63912 0.67672 0.68262 0.69183 0.70861 0.74907 0.76102 0.79579 0.85255 0.89743 0.90408 0.93072 0.96711 0.99461 1.02171 1.02880 1.10151 1.12348 1.22017 1.87665 5.82449 5.84159 5.84860 5.85536 5.85981 5.86567 5.87197 5.88017 5.88640 5.89779 5.92525 5.94137 8.51802 8.66504 8.69914 8.76604 22.32736 22.49009 22.55566 52.93445 217.38908 217.54400 217.58974 217.66723</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="118">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="118">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="118">-100.74762 -100.74300 -100.72036 -100.71299 -24.32717 -10.12405 -10.01414 -9.98362 -9.22831 -9.22359 -9.20038 -9.19321 -7.05437 -7.04982 -7.03988 -7.03968 -7.03517 -7.03478 -7.02672 -7.01929 -7.01191 -7.01164 -7.00490 -7.00443 -1.18675 -0.88448 -0.84032 -0.80388 -0.79519 -0.70241 -0.63478 -0.57404 -0.51827 -0.50299 -0.49470 -0.46158 -0.42404 -0.40067 -0.38904 -0.37317 -0.37064 -0.33031 -0.32299 -0.30954 -0.29705 -0.28661 -0.28477 -0.27360 -0.26904 -0.07142 -0.05735 -0.02593 0.00663 0.04429 0.08183 0.10195 0.13234 0.15232 0.16790 0.22295 0.25238 0.27787 0.28756 0.31377 0.33317 0.34261 0.35869 0.40462 0.49127 0.55181 0.57177 0.58242 0.61991 0.62806 0.63912 0.67672 0.68262 0.69183 0.70861 0.74907 0.76102 0.79579 0.85255 0.89743 0.90408 0.93072 0.96711 0.99461 1.02171 1.02880 1.10151 1.12348 1.22017 1.87665 5.82449 5.84159 5.84860 5.85536 5.85981 5.86567 5.87197 5.88017 5.88640 5.89779 5.92525 5.94137 8.51802 8.66504 8.69914 8.76604 22.32736 22.49009 22.55566 52.93445 217.38908 217.54400 217.58974 217.66723</array>
                     <matrix cols="118"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3   Cl 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">5S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4   Cl 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">5S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">7PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">8PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">9PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5   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">6   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">7   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">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   H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  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="118">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="118">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="118">0.74384 1.22401 0.97430 1.01147 1.08953 0.92275 1.80167 1.78294 1.80318 0.22712 0.22901 0.22720 0.91301 0.67130 0.93030 0.90856 0.52629 0.93821 0.74386 1.22398 0.97463 1.01097 1.09554 0.89701 1.80073 1.78506 1.80201 0.22706 0.22840 0.22696 0.90209 0.70176 0.91873 0.90308 0.53389 0.89961 0.74386 1.22398 0.97464 1.01094 1.09597 0.89759 1.80197 1.80263 1.78315 0.22689 0.22688 0.22865 0.91893 0.92707 0.67666 0.92078 0.90964 0.49766 0.74383 1.22404 0.97389 1.01199 1.08635 0.91898 1.78319 1.80320 1.80184 0.22873 0.22726 0.22740 0.67718 0.92970 0.91194 0.53765 0.94716 0.92711 1.13100 0.86125 1.03001 0.90461 1.33376 1.28437 1.30655 0.42187 0.38598 0.40443 1.17442 0.81401 0.72688 0.67687 0.84716 0.77017 0.97171 0.04371 0.05260 0.25827 1.17466 0.81379 0.74959 0.72829 0.88820 0.76645 0.78547 0.12964 0.14693 0.12401 1.17429 0.81419 0.72645 0.75793 0.75179 0.95049 0.95364 0.05489 0.20096 0.20906 0.50574 0.15094 0.50880 0.20206 0.50750 0.19517</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0566 1.8053 0.2123</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8186</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-81.5542 -74.4255 -71.9715</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0255 -0.1900 -0.2590</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.5704 1.5582 4.0122 0.0255 -0.1900 -0.2590</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-39.3118 -3.6748 -18.0861 -8.9591 -3.8192 -5.1995 -7.6124 -2.0475 -5.8950 1.8343</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1451.4191 -598.0035 -320.7100 30.4139 31.5253 35.8905 14.7927 34.3260 17.6486 -342.5860 -292.4035 -163.1977 4.4522 16.6105 17.0214</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="Cl"
                                 id="a1"
                                 x3="0.899437"
                                 y3="-1.950478"
                                 z3="-0.099969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.525119"
                                 y3="1.79311"
                                 z3="-0.64227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-1.465064"
                                 y3="-0.166281"
                                 z3="1.691901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="3.115777"
                                 y3="0.716602"
                                 z3="-0.234417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-1.821059"
                                 y3="-0.835788"
                                 z3="-0.858037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.463577"
                                 y3="-0.146461"
                                 z3="-0.392313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.035099"
                                 y3="0.060423"
                                 z3="-0.099681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.372709"
                                 y3="0.753661"
                                 z3="0.445235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.61733"
                                 y3="0.013823"
                                 z3="-1.472199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.049057"
                                 y3="1.803587"
                                 z3="0.386835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.432153"
                                 y3="0.416402"
                                 z3="1.488515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 3 Cl 4 F 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.84250319999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C3H3Cl4F/c4-1-2(5)3(6,7)8/h2H,1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,4,1,2,3,5/E:(6,7)/rA:11ClClClClFCCCHHH/rB:;;;;s1;s2s3s5s6;s4s6;s6;s8;s8;/rC:;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="66">0.000000 4.492996 0.000000 3.461940 3.048142 0.000000 3.470382 4.781541 5.047206 0.000000 3.036165 2.654287 2.660292 5.212597 0.000000 1.878807 2.789144 2.839718 2.793560 2.431384 0.000000 2.790368 1.880618 1.856349 4.204581 1.412809 1.540930 0.000000 2.798857 3.265046 3.233176 1.871253 3.798028 1.529127 2.564186 0.000000 2.412691 2.905982 3.792141 2.875455 2.654199 1.102490 2.148604 2.189637 0.000000 3.788452 2.772282 3.450273 2.416366 4.093112 2.180034 2.760258 1.100229 2.616419 0.000000 2.899860 3.896283 2.962221 2.427592 4.202103 2.189171 2.955743 1.098048 3.097068 1.812386 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1994477 0.6628589 0.5456122</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= 114 114 114 114 114 MxSgAt= 11 MxSgA2= 11.</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">11</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">11</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">11</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">11</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">11</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">11</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">11</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">11</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">11</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">11</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">11</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">11</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">11</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">11</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">11</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= 2485 NPrTT= 11199 LenC2= 2179 LenP2D= 6784.</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= 118 RedAO= T EigKep= 5.89D-03 NBF= 118</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118</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= 115 115 115 115 115 MxSgAt= 11 MxSgA2= 11.</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">-2055.50406671044</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.51307998941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009013278968</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.57219054940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059110559996</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.58911907111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016928521711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.59661890395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007499832832</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.59733012233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000711218387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.59733922841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009106077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.59734036076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001132354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.59767930236</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000338941592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.59767958423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000281872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.59767952864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000055587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.59767962949</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.59767963147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001977</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.59767963151</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000043</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.59767963152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.59767963154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2055.59767963</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.050127360224e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.371042750183e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.519672875139e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=25653415.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       62468 IEndB=       62468 NGot=  2818572288 MDV=  2793859090</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2793859090 LenY=  2793844725</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=   7021 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.22567658e-02 7.10252818e-01 8.35406837e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="11">1 2 3 4 5 6 7 8 9 10 11</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="11">17 17 17 17 9 6 6 6 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005106909 -0.028536644 0.005090068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006501506 0.034143887 -0.010934819</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004678075 -0.007824409 0.032730699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031585998 -0.003440320 -0.010607484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023465274 -0.027738815 -0.024882258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004516310 0.020994623 -0.001028634</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028890254 0.002237519 0.002616395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024780893 0.005916658 0.010922164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002909508 0.003384531 -0.004729940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004553968 0.004204854 -0.002881003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003210247 -0.003341885 0.003704810</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.034143887</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016153552</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">-2055.60994100717</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.61018420758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000243200409</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.61018182368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002383898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.61018743875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005615066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.61032236938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000134930633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.61032246155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000092174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.61032240900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000052553</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.61032265110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000242102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.61032265813</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.61032265869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.61032265869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.61032265869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</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">-2055.61032266</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.049489306269e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.329870229337e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.499516850862e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=25653415.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       62468 IEndB=       62468 NGot=  2818572288 MDV=  2793859090</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2793859090 LenY=  2793844725</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=   7021 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="118">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118</array>
                     <array dataType="xsd:string" dictRef="x:label" size="118">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="118">-100.748174 -100.747751 -100.723275 -100.713796 -24.329775 -10.134073 -10.025709 -9.994184 -9.226947 -9.226532 -9.201803 -9.192400 -7.053345 -7.053101 -7.038748 -7.038597 -7.038286 -7.037961 -7.028474 -7.018781 -7.013506 -7.013256 -7.004306 -7.003886 -1.164706 -0.867056 -0.819987 -0.791855 -0.781260 -0.708948 -0.640950 -0.573704 -0.511333 -0.492491 -0.485897 -0.457026 -0.421815 -0.393618 -0.384972 -0.369333 -0.367406 -0.327128 -0.320304 -0.310367 -0.299416 -0.287411 -0.286184 -0.277763 -0.272460 -0.108632 -0.087977 -0.058892 -0.029444 0.013104 0.074798 0.099775 0.123185 0.146103 0.162733 0.223255 0.254482 0.278571 0.291285 0.308610 0.319335 0.344786 0.353885 0.390702 0.492749 0.551942 0.567922 0.579859 0.620565 0.635508 0.654644 0.673795 0.677033 0.697365 0.711998 0.741565 0.744762 0.789574 0.837495 0.881342 0.902087 0.914967 0.950405 0.988166 1.002815 1.009530 1.107973 1.117252 1.190389 1.836478 5.820370 5.838323 5.845948 5.858759 5.859312 5.863240 5.875174 5.880179 5.890873 5.896063 5.917357 5.928186 8.518537 8.614050 8.689095 8.729436 22.309079 22.472061 22.546871 52.911995 217.386174 217.482710 217.572538 217.618634</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="118">137.016899 137.016890 137.017043 137.017109 37.167062 15.963182 15.957949 15.957479 21.398138 21.398148 21.398510 21.398386 20.478572 20.478281 20.497732 20.497995 20.497867 20.498286 20.478761 20.479039 20.498189 20.498496 20.497785 20.498416 3.604550 2.234616 2.495212 3.083234 2.866162 2.703024 2.363997 2.216907 2.073186 2.113288 1.837419 1.599850 1.696604 2.278605 2.088859 2.647431 2.740393 2.436000 2.369544 2.502983 2.538230 2.405906 2.430298 2.393716 2.418425 2.990581 2.854826 2.629730 2.637281 3.032267 1.241816 1.611597 1.649235 1.692178 1.605490 1.404381 1.443488 1.831340 2.091725 1.876196 1.799258 1.749016 2.354290 2.122470 3.096181 3.107879 3.364337 3.272173 3.190865 3.096997 3.117728 3.236040 3.248375 3.263875 3.192926 3.291277 3.253377 2.902410 3.372610 3.443914 3.266984 3.268263 3.381936 3.483989 3.482742 3.566518 3.159059 2.828096 2.879371 6.383775 16.525025 16.542572 16.529793 16.522681 16.521903 16.526420 16.548323 16.544288 16.548811 16.541991 16.546605 16.525623 34.731918 34.747946 34.795983 34.814111 57.403725 57.397260 57.379119 135.439593 561.606077 561.694441 561.802456 561.857245</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">2.049489306269D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT320.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Sep  3 01:02:36 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">Cl Cl Cl Cl F C C C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">0.075282 0.124624 0.132097 0.038539 -0.063830 -0.335788 -0.307025 -0.593682 0.343326 0.289136 0.297321</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="44">-10.13407 -10.02571 -9.99418 -9.22695 -9.22653 -9.20180 -9.19240 -7.05335 -7.05310 -7.03875 -7.03860 -7.03829 -7.03796 -7.02847 -7.01878 -7.01351 -7.01326 -7.00431 -7.00389 -1.16471 -0.86706 -0.81999 -0.79186 -0.78126 -0.70895 -0.64095 -0.57370 -0.51133 -0.49249 -0.48590 -0.45703 -0.42181 -0.39362 -0.38497 -0.36933 -0.36741 -0.32713 -0.32030 -0.31037 -0.29942 -0.28741 -0.28618 -0.27776 -0.27246</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="69">-0.10863 -0.08798 -0.05889 -0.02944 0.01310 0.07480 0.09977 0.12319 0.14610 0.16273 0.22325 0.25448 0.27857 0.29129 0.30861 0.31933 0.34479 0.35389 0.39070 0.49275 0.55194 0.56792 0.57986 0.62057 0.63551 0.65464 0.67379 0.67703 0.69736 0.71200 0.74157 0.74476 0.78957 0.83750 0.88134 0.90209 0.91497 0.95041 0.98817 1.00282 1.00953 1.10797 1.11725 1.19039 1.83648 5.82037 5.83832 5.84595 5.85876 5.85931 5.86324 5.87517 5.88018 5.89087 5.89606 5.91736 5.92819 8.51854 8.61405 8.68909 8.72944 22.30908 22.47206 22.54687 52.91200 217.38617 217.48271 217.57254 217.61863</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="118">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="118">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="118">-100.74817 -100.74775 -100.72328 -100.71380 -24.32977 -10.13407 -10.02571 -9.99418 -9.22695 -9.22653 -9.20180 -9.19240 -7.05335 -7.05310 -7.03875 -7.03860 -7.03829 -7.03796 -7.02847 -7.01878 -7.01351 -7.01326 -7.00431 -7.00389 -1.16471 -0.86706 -0.81999 -0.79186 -0.78126 -0.70895 -0.64095 -0.57370 -0.51133 -0.49249 -0.48590 -0.45703 -0.42181 -0.39362 -0.38497 -0.36933 -0.36741 -0.32713 -0.32030 -0.31037 -0.29942 -0.28741 -0.28618 -0.27776 -0.27246 -0.10863 -0.08798 -0.05889 -0.02944 0.01310 0.07480 0.09977 0.12319 0.14610 0.16273 0.22325 0.25448 0.27857 0.29129 0.30861 0.31933 0.34479 0.35389 0.39070 0.49275 0.55194 0.56792 0.57986 0.62057 0.63551 0.65464 0.67379 0.67703 0.69736 0.71200 0.74157 0.74476 0.78957 0.83750 0.88134 0.90209 0.91497 0.95041 0.98817 1.00282 1.00953 1.10797 1.11725 1.19039 1.83648 5.82037 5.83832 5.84595 5.85876 5.85931 5.86324 5.87517 5.88018 5.89087 5.89606 5.91736 5.92819 8.51854 8.61405 8.68909 8.72944 22.30908 22.47206 22.54687 52.91200 217.38617 217.48271 217.57254 217.61863</array>
                        <matrix cols="118"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                               delimiter="|"
                               dictRef="x:label"
                               size="118">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5   F  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   H  1S|2S|10  H  1S|2S|11  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="118">0.74386 1.22399 0.97455 1.01155 1.09168 0.92467 1.80173 1.78208 1.80296 0.22734 0.22938 0.22738 0.91107 0.65605 0.92542 0.92952 0.55007 0.94744 0.74388 1.22396 0.97489 1.01115 1.09760 0.90517 1.80131 1.78422 1.80098 0.22730 0.22896 0.22739 0.90604 0.68491 0.90173 0.93106 0.57444 0.90385 0.74388 1.22396 0.97492 1.01098 1.09896 0.90566 1.80192 1.80275 1.78187 0.22709 0.22709 0.22912 0.91569 0.92603 0.65551 0.93270 0.93124 0.52284 0.74384 1.22402 0.97417 1.01208 1.08749 0.92427 1.78356 1.80344 1.80013 0.22910 0.22744 0.22778 0.67647 0.93040 0.88735 0.59133 0.96852 0.91147 1.13106 0.86122 1.03285 0.91483 1.31719 1.27301 1.30842 0.42826 0.39934 0.42135 1.17450 0.81401 0.73064 0.68072 0.83675 0.74453 0.96912 0.01888 0.07035 0.25287 1.17491 0.81373 0.75256 0.74544 0.85933 0.72615 0.74949 0.10376 0.14462 0.12589 1.17440 0.81418 0.72929 0.76748 0.72811 0.95313 0.92423 0.08112 0.19242 0.18217 0.50055 0.15814 0.50390 0.21078 0.50382 0.19590</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">Cl Cl Cl Cl F C C C H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">0.039267 0.071170 0.087789 -0.002856 -0.087521 -0.292364 -0.195874 -0.546517 0.341314 0.285315 0.300278</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.25834822e-02 6.10155365e-01 1.70942516e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.0320 1.5509 0.4345</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6109</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.2616 -75.0225 -71.7571</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.3298 0.1261 -0.1198</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.9146 1.3246 4.5900 -0.3298 0.1261 -0.1198</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-40.7279 -13.6529 -10.3378 -10.2344 -8.0309 -2.0447 -7.5679 -5.2882 -3.3134 1.8253</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1459.2920 -658.2368 -349.8260 18.8343 40.8244 20.5169 26.4879 44.7988 30.3251 -357.1248 -295.5348 -178.6818 7.9801 21.5128 11.8642</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">-2055.6103227</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.518E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.786E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.3973392,0.9847779,3.4125613,-0.2452308,0.093778,-0.0890745</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C3H3Cl4F1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0125835 0.6101554 0.1709425</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="0.89943728"
                        y3="-1.95047788"
                        z3="-0.09996948">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000012189 -0.000144789 0.000038162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000140393 0.000017255 0.000016762</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000166822 0.000045310 -0.000411066</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000046716 -0.000009505 -0.000030540</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000561559 0.000658432 0.000477671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000232251 0.000289034 -0.000055149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000759337 -0.000764807 -0.000033893</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000007964 -0.000127376 -0.000064634</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000047357 0.000044791 -0.000024684</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000047499 -0.000008578 -0.000006218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000022984 0.000000233 0.000093588</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.52511869"
                        y3="1.79310958"
                        z3="-0.64227003"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-1.46506432"
                        y3="-0.16628105"
                        z3="1.69190091"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="3.11577743"
                        y3="0.71660182"
                        z3="-0.23441657"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-1.82105851"
                        y3="-0.8357878"
                        z3="-0.85803655"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.46357662"
                        y3="-0.14646146"
                        z3="-0.39231335"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.03509916"
                        y3="0.06042342"
                        z3="-0.09968084"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.37270879"
                        y3="0.75366133"
                        z3="0.44523481"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.61733038"
                        y3="0.01382336"
                        z3="-1.47219876"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.04905724"
                        y3="1.80358685"
                        z3="0.38683532"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.43215293"
                        y3="0.41640183"
                        z3="1.48851454"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.84250319999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C3H3Cl4F/c4-1-2(5)3(6,7)8/h2H,1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,4,1,2,3,5/E:(6,7)/rA:11ClClClClFCCCHHH/rB:;;;;s1;s2s3s5s6;s4s6;s6;s8;s8;/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-KIMIK2110</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000150188</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">3-Sep-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">27</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C3H3Cl4F)]</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="Cl"
                        id="a1"
                        x3="0.89944"
                        y3="-1.95048"
                        z3="-0.09997"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.52512"
                        y3="1.79311"
                        z3="-0.64227"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-1.46506"
                        y3="-0.16628"
                        z3="1.6919"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="3.11578"
                        y3="0.7166"
                        z3="-0.23442"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-1.82106"
                        y3="-0.83579"
                        z3="-0.85804"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.46358"
                        y3="-0.14646"
                        z3="-0.39231"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.0351"
                        y3="0.06042"
                        z3="-0.09968"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.37271"
                        y3="0.75366"
                        z3="0.44524"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.61733"
                        y3="0.01382"
                        z3="-1.4722"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.04906"
                        y3="1.80359"
                        z3="0.38684"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.43215"
                        y3="0.4164"
                        z3="1.48852"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
               </bondArray>
               <formula concise="C 3 H 3 Cl 4 F 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.84250319999995</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/C3H3Cl4F/c4-1-2(5)3(6,7)8/h2H,1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,4,1,2,3,5/E:(6,7)/rA:11ClClClClFCCCHHH/rB:;;;;s1;s2s3s5s6;s4s6;s6;s8;s8;/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-21909.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=000150188-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000150188</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="11">1 2 3 4 5 6 7 8 9 10 11</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="11">35 35 35 35 19 12 12 12 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="11">34.9688527 34.9688527 34.9688527 34.9688527 18.9984033 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="11">3 3 3 3 1 0 0 0 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="11">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000833 0.000294 0.025834 0.009896</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">-6.887559e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">725.2537096673</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">118</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">252</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">118</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">49</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">49</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">11</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">11</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">11</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="Cl"
                                 id="a1"
                                 x3="0.899437"
                                 y3="-1.950478"
                                 z3="-0.099969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.525119"
                                 y3="1.79311"
                                 z3="-0.64227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-1.465064"
                                 y3="-0.166281"
                                 z3="1.691901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="3.115777"
                                 y3="0.716602"
                                 z3="-0.234417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-1.821059"
                                 y3="-0.835788"
                                 z3="-0.858037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.463577"
                                 y3="-0.146461"
                                 z3="-0.392313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.035099"
                                 y3="0.060423"
                                 z3="-0.099681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.372709"
                                 y3="0.753661"
                                 z3="0.445235">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="0.61733"
                                 y3="0.013823"
                                 z3="-1.472199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="1.049057"
                                 y3="1.803587"
                                 z3="0.386835">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="1.432153"
                                 y3="0.416402"
                                 z3="1.488515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 3 Cl 4 F 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.84250319999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C3H3Cl4F/c4-1-2(5)3(6,7)8/h2H,1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,4,1,2,3,5/E:(6,7)/rA:11ClClClClFCCCHHH/rB:;;;;s1;s2s3s5s6;s4s6;s6;s8;s8;/rC:;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="66">0.000000 4.492996 0.000000 3.461939 3.048143 0.000000 3.470383 4.781540 5.047206 0.000000 3.036165 2.654287 2.660292 5.212597 0.000000 1.878807 2.789144 2.839718 2.793559 2.431385 0.000000 2.790368 1.880619 1.856349 4.204580 1.412810 1.540930 0.000000 2.798857 3.265046 3.233176 1.871253 3.798028 1.529126 2.564186 0.000000 2.412691 2.905982 3.792141 2.875455 2.654199 1.102490 2.148604 2.189637 0.000000 3.788452 2.772282 3.450273 2.416365 4.093113 2.180033 2.760258 1.100230 2.616419 0.000000 2.899860 3.896284 2.962221 2.427592 4.202104 2.189171 2.955744 1.098048 3.097069 1.812386 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C3H3Cl4F</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="Cl"
                                 id="a1"
                                 x3="-0.957256"
                                 y3="1.889427"
                                 z3="-0.458935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.672414"
                                 y3="-1.753529"
                                 z3="-0.48578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="1.667884"
                                 y3="0.63016"
                                 z3="1.414005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a4"
                                 x3="-2.983083"
                                 y3="-0.863052"
                                 z3="0.143923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="1.762924"
                                 y3="0.789799"
                                 z3="-1.239792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.420763"
                                 y3="0.089044"
                                 z3="-0.432273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.107882"
                                 y3="0.024672"
                                 z3="-0.249069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.191397"
                                 y3="-0.670439"
                                 z3="0.648252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="-0.651854"
                                 y3="-0.293479"
                                 z3="-1.440121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-0.800325"
                                 y3="-1.69204"
                                 z3="0.76615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.187776"
                                 y3="-0.133439"
                                 z3="1.606025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 3 Cl 4 F 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">196.84250319999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C3H3Cl4F/c4-1-2(5)3(6,7)8/h2H,1H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,4,1,2,3,5/E:(6,7)/rA:11ClClClClFCCCHHH/rB:;;;;s1;s2s3s5s6;s4s6;s6;s8;s8;/rC:;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1994474 0.6628589 0.5456122</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= 2485 NPrTT= 11199 LenC2= 2179 LenP2D= 6784.</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= 118 RedAO= T EigKep= 5.89D-03 NBF= 118</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118</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= 114 114 114 114 114 MxSgAt= 11 MxSgA2= 11.</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">-2055.51206189297</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.50400866320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.008053229776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.57826750841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.074258845216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.59876015835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020492649936</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.60911795053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010357792181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.61027738801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001159437480</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.61029387815</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016490138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.61029903615</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005157997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.61029433213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004704013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.61029445354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000121403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.61029437046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000083074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.61029458576</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000215297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.61029458915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.61029458926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2055.61029458928</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">-2055.61029458928</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">-2055.61029459</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.049489437534e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.329870523708e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.499517081917e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=25653131.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       62184 IEndB=       62184 NGot=  2818572288 MDV=  2793859374</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2793859374 LenY=  2793845009</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=   7021 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=    11.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     12 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=11111111111</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= 2818572056 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=25606379.</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= 7021 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 36 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">33 vectors produced by pass 0 Test12= 9.39D-15 2.78D-09 XBig12= 1.10D+02 5.20D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 33 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">33 vectors produced by pass 1 Test12= 9.39D-15 2.78D-09 XBig12= 2.26D+01 8.94D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">33 vectors produced by pass 2 Test12= 9.39D-15 2.78D-09 XBig12= 2.70D-01 8.61D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">33 vectors produced by pass 3 Test12= 9.39D-15 2.78D-09 XBig12= 6.47D-04 4.82D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">31 vectors produced by pass 4 Test12= 9.39D-15 2.78D-09 XBig12= 2.14D-07 5.55D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 9.39D-15 2.78D-09 XBig12= 3.04D-11 7.37D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 9.39D-15 2.78D-09 XBig12= 2.99D-15 1.64D-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 171 with 36 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 68.58 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">73.886 -5.273 76.568 5.274 4.293 55.276</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">111.517 -15.092 146.258 12.762 12.012 98.218</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">PT161.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sun Sep  3 01:03:10 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="49">-100.74817 -100.74775 -100.72327 -100.71378 -24.32977 -10.13407 -10.02571 -9.99418 -9.22695 -9.22653 -9.20180 -9.19239 -7.05334 -7.05311 -7.03875 -7.03860 -7.03829 -7.03796 -7.02847 -7.01877 -7.01350 -7.01325 -7.00429 -7.00388 -1.16470 -0.86705 -0.81998 -0.79185 -0.78126 -0.70895 -0.64095 -0.57370 -0.51133 -0.49249 -0.48589 -0.45702 -0.42181 -0.39361 -0.38497 -0.36933 -0.36740 -0.32712 -0.32030 -0.31036 -0.29941 -0.28741 -0.28618 -0.27776 -0.27246</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="69">-0.10863 -0.08798 -0.05889 -0.02944 0.01311 0.07479 0.09978 0.12319 0.14610 0.16273 0.22324 0.25448 0.27857 0.29131 0.30862 0.31932 0.34480 0.35390 0.39072 0.49275 0.55192 0.56791 0.57985 0.62058 0.63551 0.65463 0.67385 0.67706 0.69736 0.71200 0.74159 0.74479 0.78959 0.83749 0.88134 0.90208 0.91497 0.95043 0.98817 1.00282 1.00954 1.10798 1.11726 1.19039 1.83648 5.82036 5.83831 5.84595 5.85876 5.85935 5.86323 5.87519 5.88018 5.89090 5.89607 5.91735 5.92819 8.51854 8.61406 8.68909 8.72944 22.30908 22.47206 22.54687 52.91200 217.38618 217.48272 217.57254 217.61864</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="11">1 2 3 4 5 6 7 8 9 10 11</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="11">Cl Cl Cl Cl F C C C H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="11">0.039295 0.071147 0.087787 -0.002848 -0.087528 -0.292488 -0.195809 -0.546471 0.341339 0.285310 0.300266</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="8">1 2 3 4 5 6 7 8</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="8">Cl Cl Cl Cl F C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="8">0.039295 0.071147 0.087787 -0.002848 -0.087528 0.048851 -0.195809 0.039104</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">6.96968950e-02 -5.61566244e-01 2.85160117e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.38859093e+01 -5.27284162e+00 7.65676240e+01 5.27401456e+00 4.29336918e+00 5.52764741e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.6204 -0.0043 -0.0035 -0.0030 4.1709 6.1360 61.9577 71.8075 137.8781</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="27">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="27">61.9519 71.7862 137.8773 164.0409 207.7706 224.9480 259.0370 321.5104 345.6586 401.9007 458.3812 583.4014 640.2811 705.6983 749.8102 922.8943 967.8763 1050.7343 1095.2050 1159.2857 1247.0281 1260.4595 1318.9350 1437.3354 3070.2378 3087.7498 3158.9765</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="27">24.1831 7.3050 15.5388 11.1914 7.8386 17.8652 11.1512 8.2045 24.7165 6.7779 8.3789 6.6592 4.9352 6.8630 7.0692 1.6081 10.2400 5.9500 2.3097 1.3861 1.1864 1.1620 1.2950 1.0875 1.0575 1.0858 1.1092</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="27">0.0547 0.0222 0.1740 0.1774 0.1994 0.5326 0.4409 0.4997 1.7399 0.6450 1.0373 1.3354 1.1921 2.0137 2.3417 0.8070 5.6518 3.8704 1.6323 1.0976 1.0870 1.0877 1.3273 1.3238 5.8731 6.0994 6.5216</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="27">0.1365 2.7304 2.1775 1.7935 1.7292 1.0768 1.4637 0.0150 0.9952 9.0689 3.7781 63.9608 70.6265 50.0246 147.6249 13.5463 113.8416 30.3953 33.1459 6.6883 3.2419 24.6292 8.3335 12.7449 4.9066 3.3156 0.4469</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="11">17 17 17 17 9 6 6 6 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="891">0.04 0.09 0.46 -0.13 -0.09 0.25 0.20 0.28 -0.22 -0.01 -0.13 -0.33 -0.09 -0.24 -0.26 -0.02 0.06 0.07 -0.02 -0.01 -0.03 -0.07 -0.12 -0.09 -0.06 0.27 0.00 -0.05 -0.12 -0.20 -0.18 -0.25 -0.01 -0.06 -0.14 0.09 0.18 0.01 0.03 -0.06 0.05 -0.03 -0.09 0.25 0.04 -0.01 -0.01 -0.04 0.02 -0.12 -0.07 0.02 -0.03 -0.03 0.02 -0.25 -0.17 0.07 -0.04 -0.11 -0.16 -0.36 -0.49 0.26 -0.50 -0.03 -0.26 -0.17 -0.11 0.00 0.03 0.00 0.42 -0.07 0.05 -0.03 0.15 -0.20 -0.17 0.10 0.07 0.00 -0.07 0.23 0.02 0.03 0.15 -0.11 0.05 0.22 0.08 -0.24 0.27 -0.19 0.05 0.38 -0.29 0.16 0.16 0.28 0.03 0.00 0.27 0.06 -0.03 -0.02 -0.03 -0.02 -0.18 -0.05 -0.04 -0.33 0.01 -0.08 -0.10 -0.09 0.13 -0.08 -0.09 0.02 -0.22 0.11 0.18 -0.17 -0.13 0.16 -0.21 0.14 0.43 -0.38 0.29 0.08 0.04 0.10 -0.09 -0.01 0.05 0.09 0.20 -0.05 0.01 -0.23 -0.13 0.10 0.05 0.08 0.07 -0.02 0.07 -0.12 0.01 0.06 0.03 -0.08 -0.15 -0.29 0.13 0.18 -0.20 -0.08 -0.19 -0.61 0.07 -0.42 -0.13 -0.28 0.22 0.05 0.26 0.01 0.26 -0.04 -0.37 -0.07 0.08 0.02 0.01 -0.02 -0.10 -0.24 -0.05 0.18 -0.13 -0.03 0.01 -0.17 0.04 0.24 -0.04 -0.16 0.25 -0.13 0.15 0.30 0.10 0.02 0.37 -0.12 0.15 -0.05 -0.07 -0.17 0.09 0.18 -0.02 -0.13 0.01 0.20 0.05 -0.01 -0.38 0.22 -0.10 -0.01 -0.05 -0.01 -0.09 0.07 -0.03 0.16 -0.22 -0.07 0.00 -0.04 -0.02 0.14 -0.25 -0.38 0.32 -0.46 0.07 -0.06 0.20 -0.09 0.07 -0.10 -0.12 0.02 0.09 0.19 0.08 0.01 0.00 -0.21 -0.24 -0.07 -0.03 0.08 0.12 -0.04 -0.05 0.13 0.05 -0.18 -0.06 0.03 0.17 0.07 0.09 -0.22 -0.48 0.17 -0.55 0.16 0.05 -0.16 0.00 -0.13 0.54 -0.03 0.01 -0.09 0.25 -0.07 -0.01 0.00 0.21 -0.52 -0.46 0.04 0.01 0.06 0.05 0.08 -0.02 -0.02 -0.04 0.05 0.08 -0.09 0.09 -0.07 -0.06 0.03 -0.07 -0.06 0.06 0.00 -0.10 0.06 -0.01 -0.12 -0.01 0.03 0.05 0.21 -0.04 -0.02 0.03 -0.13 0.10 -0.19 0.11 0.02 -0.23 0.11 0.04 -0.06 0.02 0.24 -0.19 0.25 0.04 -0.26 0.03 0.29 0.17 -0.01 0.55 -0.37 0.01 -0.06 0.04 0.01 0.12 -0.02 0.06 0.02 -0.05 0.12 0.02 0.03 -0.15 -0.23 0.29 -0.11 -0.01 -0.27 -0.22 -0.18 0.14 -0.04 0.18 -0.25 0.05 0.07 -0.33 0.07 0.25 0.01 0.09 0.42 -0.38 0.02 0.04 0.01 0.02 -0.02 0.01 0.08 0.05 0.13 0.06 0.02 -0.01 0.13 0.06 -0.02 -0.36 -0.17 -0.18 -0.23 -0.03 -0.32 -0.10 -0.12 0.11 -0.68 -0.19 -0.11 -0.05 -0.09 0.20 0.02 0.04 0.02 -0.05 0.15 0.01 -0.04 0.06 0.01 0.00 0.01 0.00 -0.02 0.01 0.00 -0.04 0.01 0.01 0.19 -0.38 -0.11 0.15 -0.16 0.01 0.04 -0.12 0.03 0.21 -0.20 -0.18 -0.12 -0.12 0.61 -0.01 0.37 -0.24 -0.01 -0.01 0.00 -0.01 0.03 0.01 0.01 0.02 0.03 -0.16 -0.01 -0.06 -0.07 -0.03 0.10 0.01 0.13 -0.07 -0.02 -0.21 -0.20 0.52 0.06 0.17 -0.33 0.03 0.05 0.40 -0.01 -0.10 0.45 -0.04 0.22 -0.02 -0.02 -0.01 -0.02 0.05 0.02 0.00 0.03 0.03 0.06 -0.01 0.02 0.00 0.10 -0.01 0.06 0.14 0.16 0.19 -0.55 -0.22 -0.24 0.07 -0.09 -0.20 0.25 0.16 -0.23 0.04 -0.40 -0.15 -0.32 0.13 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 0.00 0.01 0.01 0.13 0.04 -0.03 -0.02 -0.04 0.02 -0.17 -0.04 0.06 0.36 -0.06 0.28 0.01 0.60 -0.42 0.32 -0.31 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 -0.01 0.02 -0.13 -0.18 0.24 0.33 -0.07 0.16 0.00 0.36 -0.61 -0.12 0.05 -0.08 -0.05 -0.05 0.23 -0.32 -0.03 -0.11 -0.20 -0.12 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.01 -0.09 -0.06 0.07 -0.04 0.22 -0.35 0.33 0.07 -0.01 -0.17 -0.12 0.29 0.08 0.27 -0.41 -0.32 -0.21 0.08 0.14 -0.17 0.34 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 0.00 0.03 0.03 -0.03 0.18 0.05 -0.04 -0.25 -0.05 0.01 -0.05 -0.02 0.10 0.37 0.39 -0.20 -0.54 -0.20 0.08 0.45 0.04 0.08 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 -0.01 0.10 0.04 -0.10 -0.09 -0.03 0.00 -0.02 -0.01 0.05 0.21 -0.55 0.08 0.36 0.10 -0.12 -0.59 -0.27 0.18 0.00 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 -0.04 0.10 0.01 0.01 -0.01 -0.01 0.03 -0.04 -0.04 0.16 -0.70 0.26 -0.49 -0.19 0.18 0.17 0.19 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 0.06 0.01 -0.04 -0.01 0.01 0.06 0.06 0.02 -0.02 -0.68 0.12 0.09 -0.49 -0.18 0.05 -0.46 -0.10 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.11 0.04 -0.03 -0.01 0.01 0.04 -0.09 -0.05 -0.01 -0.63 -0.20 0.24 0.40 0.14 0.08 0.53 0.12 -0.09 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 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 0.07 -0.04 0.01 0.01 0.00 -0.11 -0.69 -0.17 0.61 -0.31 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 0.01 0.00 0.00 0.00 -0.02 0.04 -0.05 -0.02 -0.03 -0.09 0.26 -0.74 0.07 -0.01 0.31 0.52 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 0.02 0.03 0.08 0.00 0.00 0.00 0.00 -0.01 0.00 -0.22 -0.33 -0.91 -0.05 0.12 -0.01 0.00 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 0.01 0.00 0.00 0.00 -0.02 0.08 0.05 -0.02 -0.03 -0.08 0.20 -0.55 0.07 0.01 -0.38 -0.69</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>
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="11">17 17 17 17 9 6 6 6 1 1 1</array>
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                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">197.89729</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">1504.64389 2722.66258 3307.73599</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                     <scalar dataType="xsd:string"
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                             units="nonsi:hartree">-2055.553088</scalar>
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                             units="nonsi:hartree">-2055.543779</scalar>
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               </property>
               <property>
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                     </list>
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                        <scalar dataType="xsd:double" dictRef="cc:s.rot">30.983</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">39.962</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.342</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">14.091419</scalar>
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                  </module>
               </property>
               <property>
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                             dictRef="g:irspectrum">000150188</scalar>
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               </property>
               <property dictRef="cc:forces">
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               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">1.6106</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7710 0.9299 0.9468</array>
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               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="69">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="49">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </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:string" dictRef="cc:electronicstate">1-A</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2055.6102946</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.791E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.94E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.0572065</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.0665161</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C3H3Cl4F1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.0124853 0.6100551 0.1709021</array>
                  <array dataType="xsd:double"
                         dictRef="cc:dipolederiv"
                         size="99"
                         units="nonsi:unknown">-0.1911202 0.1114212 -0.0069715 0.0807225 -0.4782471 -0.0206395 -0.0161767 0.024639 -0.0909879 -0.2595615 0.2070485 -0.0420386 0.1357387 -0.6720469 0.2122091 -0.0218681 0.181533 -0.2266205 -0.2123791 -0.0035532 0.1394056 -0.0087953 -0.1387933 0.0964286 0.11504 0.0920219 -0.679066 -0.4664552 -0.0512559 0.0388853 -0.0390177 -0.1263662 -0.0098641 0.0940542 0.0047379 -0.1595116 -0.5239527 -0.2209433 -0.2016419 -0.1617194 -0.5452827 -0.2128285 -0.1476099 -0.2181963 -0.5017069 0.0432309 -0.1880768 -0.0009005 -0.0341946 0.6034979 0.0280215 0.2027732 -0.0164183 -0.0986747 0.9601472 -0.0219157 0.1001147 -0.0820031 1.2846311 -0.1408822 -0.0683236 -0.0814943 1.4912317 0.5891414 0.1164321 -0.1527115 0.0497845 -0.002464 -0.0261041 -0.1688247 -0.0349211 0.1473673 0.0495738 0.0393581 0.0334148 0.0279508 -0.0013735 0.0195103 -0.0306929 0.0243765 0.0278707 0.010358 0.0351159 0.0322809 0.0315502 -0.0268729 -0.0017888 0.023909 0.0009812 0.1004687 0.0010173 -0.023631 0.0601627 -0.0000165 0.1033176 0.0559375 0.0177195 0.0227404 -0.0103708</array>
                  <array dataType="xsd:double"
                         delimiter="|"
                         dictRef="cc:polarizability"
                         size="6"
                         units="nonsi:unknown">72.1283436|-6.753128|74.9655334|-5.8944008|-7.2144684|58.6361303</array>
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                  <array dataType="xsd:double" dictRef="cc:forces" size="33">0.00000247 0.00014364 0.00000148 -0.00005152 0.00004615 0.00004194 -0.00010852 -0.00009783 0.00045854 -0.00006611 -0.00002480 0.00011896 -0.00067477 -0.00059871 -0.00054997 0.00022942 -0.00025395 0.00005965 0.00083329 0.00075105 0.00008232 0.00002136 0.00008570 0.00005490 -0.00005520 -0.00006761 -0.00003968 -0.00006308 -0.00001350 -0.00002206 -0.00006734 0.00002985 -0.00020607</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="0.899437"
                        y3="-1.950478"
                        z3="-0.099969">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002474 -0.000143637 -0.000001479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000051521 -0.000046154 -0.000041942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000108519 0.000097833 -0.000458536</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000066114 0.000024798 -0.000118960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000674766 0.000598712 0.000549974</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000229423 0.000253951 -0.000059648</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000833287 -0.000751054 -0.000082320</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000021359 -0.000085703 -0.000054902</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000055201 0.000067608 0.000039679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000063081 0.000013499 0.000022060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000067341 -0.000029852 0.000206075</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.525119"
                        y3="1.79311"
                        z3="-0.64227"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-1.465064"
                        y3="-0.166281"
                        z3="1.691901"/>
                  <atom elementType="Cl"
                        id="a4"
                        x3="3.115777"
                        y3="0.716602"
                        z3="-0.234417"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-1.821059"
                        y3="-0.835788"
                        z3="-0.858037"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.463577"
                        y3="-0.146461"
                        z3="-0.392313"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.035099"
                        y3="0.060423"
                        z3="-0.099681"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.372709"
                        y3="0.753661"
                        z3="0.445235"/>
                  <atom elementType="H"
                        id="a9"
                        x3="0.61733"
                        y3="0.013823"
                        z3="-1.472199"/>
                  <atom elementType="H"
                        id="a10"
                        x3="1.049057"
                        y3="1.803587"
                        z3="0.386835"/>
                  <atom elementType="H"
                        id="a11"
                        x3="1.432153"
                        y3="0.416402"
                        z3="1.488515"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">196.84250319999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C3H3Cl4F/c4-1-2(5)3(6,7)8/h2H,1H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,6,7,4,1,2,3,5/E:(6,7)/rA:11ClClClClFCCCHHH/rB:;;;;s1;s2s3s5s6;s4s6;s6;s8;s8;/rC:;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
