<?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-KIMIK2034</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000067909</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#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="1.7450"
                        y3="0.3738"
                        z3="1.6867"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.5361"
                        y3="1.9293"
                        z3="-0.1907"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-2.8400"
                        y3="-0.6031"
                        z3="0.3448"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-0.4219"
                        y3="-0.6463"
                        z3="-1.4355"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-0.1181"
                        y3="-1.7061"
                        z3="0.4408"/>
                  <atom elementType="F"
                        id="a6"
                        x3="2.1165"
                        y3="-0.6794"
                        z3="-0.6152"/>
                  <atom elementType="F"
                        id="a7"
                        x3="1.2957"
                        y3="1.3299"
                        z3="-0.6511"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.1594"
                        y3="-0.4591"
                        z3="-0.1115"/>
                  <atom elementType="C" id="a9" x3="1.2321" y3="0.1461" z3="0.0063"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.3139"
                        y3="0.3150"
                        z3="0.5253"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.1631"
                        y3="0.4401"
                        z3="1.6005"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
               </bondArray>
               <formula concise="C 3 H 1 Cl 3 F 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">218.38471279999993</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/C3HCl3F4/c4-1(5)2(7,8)3(6,9)10/h1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,2,3,1,4,5,6,7/E:(4,5)(7,8)(9,10)/rA:11ClClClFFFFCCCH/rB:;;;;;;s4s5;s1s6s7s8;s2s3s8;s10;/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-27430.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=000067909.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000067909</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 19 19 19 19 12 12 12 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="11">34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="11">3 3 3 1 1 1 1 0 0 0 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 7 8 8 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="10">9 10 10 8 8 9 9 9 10 11</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="10">1.7716 1.7799 1.7901 1.3627 1.3645 1.3601 1.3556 1.522 1.5289 1.0929</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">4 4 4 5 5 9 1 1 1 6 6 7 2 2 2 3 3 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="18">5 9 10 9 10 10 6 7 8 7 8 8 3 8 11 8 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="18">105.8765 107.8151 109.1942 107.7225 108.4806 117.1813 108.8552 109.5217 112.9053 106.136 108.5293 110.6471 108.5524 112.7009 108.0089 110.0034 105.994 111.3164</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">4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="18">9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="18">1 6 7 1 6 7 1 6 7 2 3 11 2 3 11 2 3 11</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="18">-177.1899 -56.4169 59.6567 -63.3391 57.4339 173.5075 59.2217 179.9948 -63.9316 -61.3907 59.8958 177.0774 -176.3368 -55.0503 62.1312 61.4933 -177.2202 -60.0386</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= 2775 NPrTT= 13413 LenC2= 2450 LenP2D= 8003.</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= 126 RedAO= T EigKep= 3.66D-03 NBF= 126</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126</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">0.00314 0.00527 0.05052 0.06176 0.07366 0.07883 0.08825 0.09160 0.14034 0.15533 0.18626 0.20865 0.22920 0.24134 0.24570 0.25070 0.25554 0.26074 0.28261 0.29664 0.30665 0.34655 0.35572 0.46821 0.49609 0.52783 0.53750</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.45127835D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00275739 0.00000420 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000366 0.00000036 0.00000036</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">3.51372 3.49689 3.50158 2.67406 2.69565 2.65112 2.64731 2.97584 2.92042 2.07175 1.87347 1.86934 1.94132 1.84692 1.87585 2.04798 1.89785 1.90711 1.93912 1.87267 1.90088 1.94446 1.93403 1.94593 1.87732 1.90985 1.86583 1.92910 3.06227 -1.13086 0.93139 -1.22618 0.86387 2.92612 0.86583 2.95589 -1.26505 -1.10333 1.04240 3.09266 3.13379 -1.00366 1.04659 1.05711 -3.08034 -1.03008</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="46">-0.00005 0.00009 -0.00030 -0.00010 0.00012 -0.00025 -0.00031 -0.00002 0.00020 0.00003 0.00005 -0.00008 0.00001 0.00005 -0.00012 0.00008 0.00006 0.00008 -0.00009 0.00006 -0.00003 -0.00006 0.00000 0.00006 0.00001 -0.00001 0.00010 -0.00016 0.00000 -0.00001 0.00001 0.00004 0.00003 0.00005 -0.00002 -0.00002 0.00000 -0.00004 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00006 -0.00003 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="46">-0.00058 -0.00019 -0.00135 -0.00043 -0.00024 -0.00081 -0.00086 -0.00055 -0.00009 0.00011 0.00021 0.00007 -0.00006 0.00023 -0.00076 0.00033 0.00010 0.00004 -0.00022 0.00023 0.00016 -0.00028 -0.00005 0.00028 -0.00029 0.00014 0.00005 -0.00015 0.00064 0.00074 0.00095 0.00101 0.00111 0.00132 0.00042 0.00051 0.00072 -0.00337 -0.00314 -0.00308 -0.00313 -0.00290 -0.00284 -0.00305 -0.00283 -0.00277</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="46">0.00035 0.00063 -0.00051 0.00001 0.00054 -0.00009 -0.00013 0.00023 0.00071 -0.00002 0.00003 -0.00044 0.00016 0.00014 -0.00035 0.00044 0.00004 0.00028 -0.00031 0.00014 -0.00024 0.00010 0.00015 0.00019 -0.00014 0.00001 0.00095 -0.00114 0.00029 0.00000 0.00007 0.00019 -0.00010 -0.00002 0.00012 -0.00017 -0.00009 -0.00178 -0.00146 -0.00096 -0.00170 -0.00138 -0.00088 -0.00190 -0.00158 -0.00108</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="46">-0.00023 0.00044 -0.00186 -0.00041 0.00030 -0.00090 -0.00099 -0.00032 0.00062 0.00008 0.00024 -0.00037 0.00010 0.00037 -0.00111 0.00077 0.00014 0.00032 -0.00053 0.00037 -0.00008 -0.00019 0.00010 0.00046 -0.00044 0.00014 0.00100 -0.00128 0.00093 0.00073 0.00102 0.00121 0.00101 0.00130 0.00054 0.00034 0.00063 -0.00514 -0.00460 -0.00404 -0.00482 -0.00428 -0.00372 -0.00495 -0.00440 -0.00385</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="46">3.51349 3.49732 3.49972 2.67365 2.69594 2.65022 2.64632 2.97552 2.92104 2.07184 1.87371 1.86896 1.94142 1.84729 1.87474 2.04875 1.89800 1.90743 1.93859 1.87304 1.90080 1.94427 1.93414 1.94639 1.87689 1.90999 1.86684 1.92781 3.06321 -1.13013 0.93241 -1.22497 0.86488 2.92742 0.86637 2.95623 -1.26442 -1.10848 1.03780 3.08861 3.12897 -1.00794 1.04287 1.05216 -3.08474 -1.03393</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">0.000310 0.000097 0.009114 0.002757</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.382613e-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 7 8 8 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="10">9 10 10 8 8 9 9 9 10 11</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="10">1.8594 1.8505 1.853 1.4151 1.4265 1.4029 1.4009 1.5747 1.5454 1.0963</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="10">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0</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">4 4 4 5 5 9 1 1 1 6 6 7 2 2 2 3 3 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="18">8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="18">5 9 10 9 10 10 6 7 8 7 8 8 3 8 11 8 11 11</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="18">107.342 107.1051 111.2296 105.821 107.4782 117.3405 108.7391 109.2691 111.1034 107.296 108.9125 111.4092 110.8118 111.4935 107.5628 109.4264 106.9044 110.5292</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="18">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002</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">4 4 4 5 5 5 10 10 10 4 4 4 5 5 5 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="17">8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="17">9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="17">1 6 7 1 6 7 1 6 7 2 3 11 2 3 11 2 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="17">175.4554 -64.7934 53.3645 -70.2548 49.4964 167.6543 49.6086 169.3598 -72.4823 -63.2164 59.725 177.1961 179.5529 -57.5057 59.9654 60.5681 -176.4905</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="17">-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|-DE/DX =    0.0|-DE/DX =    0.0|-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</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="1.7450"
                                 y3="0.3738"
                                 z3="1.6867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.5361"
                                 y3="1.9293"
                                 z3="-0.1907">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-2.8400"
                                 y3="-0.6031"
                                 z3="0.3448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-0.4219"
                                 y3="-0.6463"
                                 z3="-1.4355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-0.1181"
                                 y3="-1.7061"
                                 z3="0.4408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="2.1165"
                                 y3="-0.6794"
                                 z3="-0.6152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="1.2957"
                                 y3="1.3299"
                                 z3="-0.6511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.1594"
                                 y3="-0.4591"
                                 z3="-0.1115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.2321" y3="0.1461" z3="0.0063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.3139"
                                 y3="0.3150"
                                 z3="0.5253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.1631"
                                 y3="0.4401"
                                 z3="1.6005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 1 Cl 3 F 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.38471279999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C3HCl3F4/c4-1(5)2(7,8)3(6,9)10/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,2,3,1,4,5,6,7/E:(4,5)(7,8)(9,10)/rA:11ClClClFFFFCCCH/rB:;;;;;;s4s5;s1s6s7s8;s2s3s8;s10;/rC:;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="66">0.000000 4.087766 0.000000 4.876193 2.898269 0.000000 3.934996 3.069965 3.003089 0.000000 3.057678 3.952929 2.938463 2.176229 0.000000 2.558512 4.508548 5.049189 2.667857 2.676319 0.000000 2.565406 2.930928 4.672507 2.733276 3.522552 2.170780 0.000000 2.748451 2.757903 2.722969 1.362691 1.364460 2.341360 2.368334 0.000000 1.771626 3.298718 4.154261 2.332895 2.332911 1.360101 1.355582 1.521978 0.000000 3.272488 1.779886 1.790103 2.358919 2.349877 3.749295 3.037096 1.528926 2.603844 0.000000 2.910133 2.359077 2.340308 3.308616 2.653885 4.113196 3.450673 2.178742 2.892212 1.092907 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2171254 0.6399277 0.5725045</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-24.33576 -24.33160 -10.16752 -10.13859 -10.05518 -9.24574 -9.22402 -9.21976 -7.07191 -7.05719 -7.05692 -7.05058 -7.04644 -7.03546 -7.03497 -7.03119 -7.03071 -1.24712 -1.22057 -1.16944 -1.15798 -0.89050 -0.86405 -0.79369 -0.75601 -0.67237 -0.61142 -0.58181 -0.56763 -0.54923 -0.53309 -0.51438 -0.46594 -0.44512 -0.43711 -0.41845 -0.41109 -0.40510 -0.39270 -0.39251 -0.38400 -0.36080 -0.33341 -0.32994 -0.32031 -0.30744 -0.29685 -0.28902</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="73">-0.07279 -0.06634 -0.05514 0.00430 0.02161 0.07392 0.10979 0.12649 0.13313 0.15778 0.22685 0.25307 0.27167 0.27612 0.30228 0.31501 0.32547 0.37622 0.39873 0.44763 0.54983 0.56002 0.56534 0.59051 0.63544 0.65968 0.67313 0.68328 0.68959 0.72536 0.77449 0.79049 0.80287 0.84375 0.86312 0.88749 0.90013 0.91292 0.94347 1.00232 1.01667 1.02996 1.05615 1.08572 1.14985 1.16241 1.24323 1.80389 1.86618 1.95864 2.04892 5.82578 5.83837 5.84864 5.85214 5.86034 5.86355 5.86798 5.87509 5.88818 8.58227 8.65569 8.71521 22.20266 22.39160 22.48108 52.90035 52.92921 52.95728 52.98519 217.46088 217.55251 217.60415</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="126">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="126">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="126">-100.76493 -100.74369 -100.73966 -24.34502 -24.34170 -24.33576 -24.33160 -10.16752 -10.13859 -10.05518 -9.24574 -9.22402 -9.21976 -7.07191 -7.05719 -7.05692 -7.05058 -7.04644 -7.03546 -7.03497 -7.03119 -7.03071 -1.24712 -1.22057 -1.16944 -1.15798 -0.89050 -0.86405 -0.79369 -0.75601 -0.67237 -0.61142 -0.58181 -0.56763 -0.54923 -0.53309 -0.51438 -0.46594 -0.44512 -0.43711 -0.41845 -0.41109 -0.40510 -0.39270 -0.39251 -0.38400 -0.36080 -0.33341 -0.32994 -0.32031 -0.30744 -0.29685 -0.28902 -0.07279 -0.06634 -0.05514 0.00430 0.02161 0.07392 0.10979 0.12649 0.13313 0.15778 0.22685 0.25307 0.27167 0.27612 0.30228 0.31501 0.32547 0.37622 0.39873 0.44763 0.54983 0.56002 0.56534 0.59051 0.63544 0.65968 0.67313 0.68328 0.68959 0.72536 0.77449 0.79049 0.80287 0.84375 0.86312 0.88749 0.90013 0.91292 0.94347 1.00232 1.01667 1.02996 1.05615 1.08572 1.14985 1.16241 1.24323 1.80389 1.86618 1.95864 2.04892 5.82578 5.83837 5.84864 5.85214 5.86034 5.86355 5.86798 5.87509 5.88818 8.58227 8.65569 8.71521 22.20266 22.39160 22.48108 52.90035 52.92921 52.95728 52.98519 217.46088 217.55251 217.60415</array>
                     <matrix cols="126"
                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                        <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="126">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126</array>
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                            delimiter="|"
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                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="126">0.74387 1.22397 0.97471 1.01052 1.10445 0.88182 1.80095 1.80290 1.78393 0.22689 0.22660 0.22825 0.90641 0.93301 0.69002 0.90439 0.93161 0.50384 0.74386 1.22399 0.97453 1.01118 1.09603 0.90719 1.80277 1.78458 1.80028 0.22691 0.22865 0.22704 0.92806 0.69436 0.89781 0.92880 0.54000 0.85128 0.74386 1.22398 0.97461 1.01104 1.09546 0.90769 1.78593 1.79786 1.80374 0.22861 0.22736 0.22688 0.71085 0.86520 0.94042 0.58761 0.79886 0.93331 1.13098 0.86125 1.03005 0.90879 1.41341 1.40213 1.11600 0.46579 0.48532 0.30015 1.13098 0.86125 1.02981 0.90832 1.42729 1.13653 1.36763 0.47218 0.32129 0.46395 1.13101 0.86123 1.03235 0.90084 1.27639 1.30782 1.34135 0.39616 0.41267 0.42475 1.13100 0.86122 1.03234 0.89980 1.41949 1.17768 1.33054 0.48473 0.32664 0.41802 1.17455 0.81390 0.80095 0.22955 0.94792 0.77061 0.72087 -0.01424 0.05921 0.02634 1.17460 0.81385 0.78850 0.54435 0.88202 0.73828 0.80906 0.10674 0.09640 0.10890 1.17437 0.81399 0.72065 0.90315 0.81681 0.79885 0.99029 0.13590 0.10275 0.30782 0.50380 0.13137</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.1659 0.8035 2.0507</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-78.2341 -78.9042 -74.6018</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.0094 -0.0599 0.6646</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.9874 -1.6575 2.6449 0.0094 -0.0599 0.6646</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">59.6846 -35.3964 -36.4055 18.6206 -14.2157 -12.4372 20.6871 -10.0751 -16.8450 0.3126</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1376.5078 -550.9680 -380.1895 32.1043 -35.7860 9.0266 -8.5217 -39.8310 -0.0490 -321.8221 -292.7068 -159.6820 -0.6068 -10.6009 3.9081</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="1.675822"
                                 y3="0.532866"
                                 z3="1.743707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.525003"
                                 y3="2.020859"
                                 z3="-0.08746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-2.913209"
                                 y3="-0.656038"
                                 z3="0.361247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-0.457839"
                                 y3="-0.608436"
                                 z3="-1.533246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-0.113276"
                                 y3="-1.759008"
                                 z3="0.415606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="2.185843"
                                 y3="-0.776592"
                                 z3="-0.520515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="1.392071"
                                 y3="1.319714"
                                 z3="-0.79388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.189027"
                                 y3="-0.452822"
                                 z3="-0.152702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.258704"
                                 y3="0.154145"
                                 z3="-0.028263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.336904"
                                 y3="0.29752"
                                 z3="0.559823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.140383"
                                 y3="0.367991"
                                 z3="1.636084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 1 Cl 3 F 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.38471279999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C3HCl3F4/c4-1(5)2(7,8)3(6,9)10/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,2,3,1,4,5,6,7/E:(4,5)(7,8)(9,10)/rA:11ClClClFFFFCCCH/rB:;;;;;;s4s5;s1s6s7s8;s2s3s8;s10;/rC:;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="66">0.000000 3.976503 0.000000 4.938005 3.048645 0.000000 4.073512 3.184703 3.101647 0.000000 3.196468 4.066133 3.009837 2.289227 0.000000 2.664864 4.667295 5.176134 2.836010 2.669721 0.000000 2.671889 3.082199 4.875792 2.772470 3.634206 2.258163 0.000000 2.836479 2.812149 2.779677 1.415054 1.426476 2.424896 2.460256 0.000000 1.859380 3.352186 4.267666 2.406871 2.395726 1.402914 1.400895 1.574745 0.000000 3.245533 1.850474 1.852955 2.444269 2.397367 3.838045 3.213206 1.545421 2.665255 0.000000 2.823079 2.418783 2.411795 3.385842 2.658691 4.126108 3.636457 2.185993 2.927695 1.096323 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1149420 0.6165385 0.5480425</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= 123 123 123 123 123 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= 2775 NPrTT= 13413 LenC2= 2435 LenP2D= 7907.</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= 126 RedAO= T EigKep= 4.38D-03 NBF= 126</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126</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= 122 122 122 122 122 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">-1893.54661916365</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.53170738695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.014911776693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.66774823751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.136040850562</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.67521689230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007468654788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.67704809030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001831197992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.67753518707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000487096771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.67753953619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004349125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.67754101630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001480107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.67759812081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000057104511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.67759842462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000303811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.67759839704</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000027580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.67759845142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000054378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.67759845249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001075</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.67759845260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.67759845259</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.67759845258</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-1893.67759845</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">1.888760389923e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.368235294149e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.650131481951e+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=33103841.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       67712 IEndB=       67712 NGot=   939524096 MDV=   907444384</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   907444384 LenY=   907428067</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=   8001 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">-6.52809813e-02 3.16122156e-01 8.06802969e-01</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 9 9 9 9 6 6 6 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007688616 0.004335501 0.036498424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000306084 0.031353429 -0.011652641</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024365625 -0.020664548 -0.001228977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006245355 -0.002046793 -0.047225364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003722399 -0.041339709 0.024893128</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026528267 -0.029101521 -0.017645730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001122913 0.039597550 -0.020218678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015147145 0.021069266 0.011242469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004089546 -0.002155687 0.002664850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006522456 -0.000715138 0.020095637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004569103 -0.000332349 0.002576881</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047225364</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.020083067</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.69585692711</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.69589713504</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040207930</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.69589579279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001342258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.69589817852</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002385731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.69589818119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.69589819856</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017374</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.69589819877</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.69589819880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.69589819880</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1893.69589820</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.887765309378e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.311693033396e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.622625639197e+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=33103841.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       67712 IEndB=       67712 NGot=   939524096 MDV=   907444384</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   907444384 LenY=   907428067</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=   8001 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="126">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126</array>
                     <array dataType="xsd:string" dictRef="x:label" size="126">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="126">-100.765055 -100.747818 -100.744171 -24.348117 -24.345551 -24.334274 -24.334259 -10.176764 -10.148282 -10.067839 -9.243890 -9.226421 -9.222655 -7.070470 -7.055595 -7.055290 -7.053287 -7.049680 -7.038201 -7.037495 -7.034307 -7.033744 -1.217587 -1.190632 -1.156542 -1.140792 -0.870564 -0.841437 -0.787575 -0.749684 -0.671623 -0.606691 -0.565804 -0.556998 -0.536665 -0.522286 -0.501200 -0.457440 -0.438609 -0.426859 -0.413438 -0.406176 -0.401007 -0.390383 -0.387248 -0.382472 -0.359396 -0.331314 -0.327870 -0.319565 -0.308979 -0.299933 -0.295208 -0.105867 -0.096096 -0.089354 -0.031423 -0.011432 0.038574 0.065239 0.094163 0.108422 0.125992 0.225786 0.250834 0.268099 0.271638 0.289218 0.309631 0.322768 0.371768 0.396910 0.444445 0.549015 0.555291 0.566500 0.600242 0.632218 0.662466 0.672510 0.683144 0.697056 0.725585 0.764678 0.784282 0.805972 0.840221 0.844778 0.881434 0.894775 0.899675 0.930679 0.994326 1.003625 1.018515 1.041944 1.061223 1.123651 1.131559 1.208013 1.779302 1.813258 1.937250 2.013224 5.826125 5.833902 5.845074 5.846691 5.853014 5.860099 5.866956 5.881034 5.882240 8.563318 8.621643 8.692482 22.192179 22.367701 22.463114 52.880576 52.901716 52.937893 52.967731 217.436593 217.504046 217.574820</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="126">137.016848 137.016974 137.016983 37.166626 37.166674 37.166789 37.167033 15.963717 15.962520 15.958041 21.398069 21.398355 21.398560 20.478157 20.497720 20.498388 20.478296 20.478266 20.497988 20.498941 20.498370 20.499083 3.329828 3.505696 3.861265 3.888249 2.294693 2.832812 3.144787 2.647852 2.543426 2.751357 2.213499 2.645235 2.542522 2.354766 2.417299 2.032007 2.428975 2.860789 3.150399 3.120865 3.232156 3.201870 3.236693 3.380375 3.019163 2.512954 2.598589 2.428040 2.478442 2.402185 2.603471 3.105575 3.035282 2.934766 3.191186 3.285843 3.370331 3.153060 2.751478 2.437899 2.144760 1.820898 1.948568 1.997820 2.008135 1.843007 1.952500 1.967176 1.823307 1.958112 2.921059 3.117797 3.231591 3.273022 3.093232 3.230920 3.191779 3.201807 3.178226 3.219802 3.213978 3.238775 3.262052 3.276647 3.284657 3.487894 3.287285 3.230220 3.387824 3.668866 3.484812 3.650119 3.402879 3.517206 3.449666 3.003879 3.425679 3.489019 6.378732 6.412530 6.391952 6.501951 16.516859 16.523075 16.554026 16.521624 16.528174 16.528670 16.526613 16.577204 16.511504 34.756458 34.789856 34.793605 57.409442 57.383907 57.383469 135.439160 135.437474 135.438197 135.434426 561.673783 561.751482 561.825394</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.887765309378D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT287.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jun  1 17:55:20 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 F F F F C C C H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="11">0.121842 0.132675 0.136736 -0.113864 -0.119224 -0.084571 -0.081476 0.470326 -0.062708 -0.764561 0.364827</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="48">-24.33427 -24.33426 -10.17676 -10.14828 -10.06784 -9.24389 -9.22642 -9.22266 -7.07047 -7.05559 -7.05529 -7.05329 -7.04968 -7.03820 -7.03750 -7.03431 -7.03374 -1.21759 -1.19063 -1.15654 -1.14079 -0.87056 -0.84144 -0.78757 -0.74968 -0.67162 -0.60669 -0.56580 -0.55700 -0.53666 -0.52229 -0.50120 -0.45744 -0.43861 -0.42686 -0.41344 -0.40618 -0.40101 -0.39038 -0.38725 -0.38247 -0.35940 -0.33131 -0.32787 -0.31957 -0.30898 -0.29993 -0.29521</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="73">-0.10587 -0.09610 -0.08935 -0.03142 -0.01143 0.03857 0.06524 0.09416 0.10842 0.12599 0.22579 0.25083 0.26810 0.27164 0.28922 0.30963 0.32277 0.37177 0.39691 0.44444 0.54902 0.55529 0.56650 0.60024 0.63222 0.66247 0.67251 0.68314 0.69706 0.72558 0.76468 0.78428 0.80597 0.84022 0.84478 0.88143 0.89478 0.89967 0.93068 0.99433 1.00363 1.01852 1.04194 1.06122 1.12365 1.13156 1.20801 1.77930 1.81326 1.93725 2.01322 5.82613 5.83390 5.84507 5.84669 5.85301 5.86010 5.86696 5.88103 5.88224 8.56332 8.62164 8.69248 22.19218 22.36770 22.46311 52.88058 52.90172 52.93789 52.96773 217.43659 217.50405 217.57482</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="126">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="126">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="126">-100.76506 -100.74782 -100.74417 -24.34812 -24.34555 -24.33427 -24.33426 -10.17676 -10.14828 -10.06784 -9.24389 -9.22642 -9.22266 -7.07047 -7.05559 -7.05529 -7.05329 -7.04968 -7.03820 -7.03750 -7.03431 -7.03374 -1.21759 -1.19063 -1.15654 -1.14079 -0.87056 -0.84144 -0.78757 -0.74968 -0.67162 -0.60669 -0.56580 -0.55700 -0.53666 -0.52229 -0.50120 -0.45744 -0.43861 -0.42686 -0.41344 -0.40618 -0.40101 -0.39038 -0.38725 -0.38247 -0.35940 -0.33131 -0.32787 -0.31957 -0.30898 -0.29993 -0.29521 -0.10587 -0.09610 -0.08935 -0.03142 -0.01143 0.03857 0.06524 0.09416 0.10842 0.12599 0.22579 0.25083 0.26810 0.27164 0.28922 0.30963 0.32277 0.37177 0.39691 0.44444 0.54902 0.55529 0.56650 0.60024 0.63222 0.66247 0.67251 0.68314 0.69706 0.72558 0.76468 0.78428 0.80597 0.84022 0.84478 0.88143 0.89478 0.89967 0.93068 0.99433 1.00363 1.01852 1.04194 1.06122 1.12365 1.13156 1.20801 1.77930 1.81326 1.93725 2.01322 5.82613 5.83390 5.84507 5.84669 5.85301 5.86010 5.86696 5.88103 5.88224 8.56332 8.62164 8.69248 22.19218 22.36770 22.46311 52.88058 52.90172 52.93789 52.96773 217.43659 217.50405 217.57482</array>
                        <matrix cols="126"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                     <module cmlx:templateRef="l601.grossorbpop">
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               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="11">Cl Cl Cl F F F F C C C H</array>
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               <property>
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                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.22881980e-01 3.19582563e-01 7.78809017e-01</array>
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               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
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               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.2553 -0.3960 0.6345</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.0456 -1.6419 2.6875 0.2553 -0.3960 0.6345</array>
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            </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">-1893.6958982</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.245E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.748E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.777388,-1.2207095,1.9980975,0.1897933,-0.2944117,0.4717607</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C3H1Cl3F4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.122882 0.3195826 0.778809</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="1.67582223"
                        y3="0.5328659"
                        z3="1.74370697">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000048300 0.000002921 -0.000044767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000009408 0.000083949 -0.000022122</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000265830 0.000142570 0.000013859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000045756 0.000003338 0.000103208</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000040373 -0.000069770 0.000154493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000189053 0.000150032 0.000091210</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000095682 -0.000255071 0.000146687</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000221769 -0.000015528 -0.000173008</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000317271 0.000142580 -0.000310168</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000589064 -0.000200929 0.000033533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000121254 0.000015907 0.000007076</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.52500263"
                        y3="2.0208593"
                        z3="-0.0874599"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-2.91320887"
                        y3="-0.65603799"
                        z3="0.36124743"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-0.45783893"
                        y3="-0.60843622"
                        z3="-1.53324622"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-0.11327607"
                        y3="-1.75900771"
                        z3="0.41560568"/>
                  <atom elementType="F"
                        id="a6"
                        x3="2.18584274"
                        y3="-0.77659161"
                        z3="-0.52051539"/>
                  <atom elementType="F"
                        id="a7"
                        x3="1.39207058"
                        y3="1.31971364"
                        z3="-0.79388023"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.18902735"
                        y3="-0.45282174"
                        z3="-0.15270211"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.25870448"
                        y3="0.15414517"
                        z3="-0.02826274"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.33690364"
                        y3="0.29752037"
                        z3="0.5598227"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.14038254"
                        y3="0.36799088"
                        z3="1.63608381"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">218.38471279999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C3HCl3F4/c4-1(5)2(7,8)3(6,9)10/h1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,2,3,1,4,5,6,7/E:(4,5)(7,8)(9,10)/rA:11ClClClFFFFCCCH/rB:;;;;;;s4s5;s1s6s7s8;s2s3s8;s10;/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-KIMIK2026</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000067909</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">27</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C3HCl3F4)]</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="1.67582"
                        y3="0.53287"
                        z3="1.74371"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.5250"
                        y3="2.02086"
                        z3="-0.08746"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-2.91321"
                        y3="-0.65604"
                        z3="0.36125"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-0.45784"
                        y3="-0.60844"
                        z3="-1.53325"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-0.11328"
                        y3="-1.75901"
                        z3="0.41561"/>
                  <atom elementType="F"
                        id="a6"
                        x3="2.18584"
                        y3="-0.77659"
                        z3="-0.52052"/>
                  <atom elementType="F"
                        id="a7"
                        x3="1.39207"
                        y3="1.31971"
                        z3="-0.79388"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.18903"
                        y3="-0.45282"
                        z3="-0.1527"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.2587"
                        y3="0.15415"
                        z3="-0.02826"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.3369"
                        y3="0.29752"
                        z3="0.55982"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.14038"
                        y3="0.36799"
                        z3="1.63608"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
               </bondArray>
               <formula concise="C 3 H 1 Cl 3 F 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">218.38471279999993</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/C3HCl3F4/c4-1(5)2(7,8)3(6,9)10/h1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,2,3,1,4,5,6,7/E:(4,5)(7,8)(9,10)/rA:11ClClClFFFFCCCH/rB:;;;;;;s4s5;s1s6s7s8;s2s3s8;s10;/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-9553.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=000067909-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000067909</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 19 19 19 19 12 12 12 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="11">34.9688527 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 12.0000000 12.0000000 12.0000000 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="11">3 3 3 1 1 1 1 0 0 0 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">0.000554 0.000178 0.009437 0.002976</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">-2.168531e-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">907.6061573816</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">126</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">126</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">53</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">53</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="1.675822"
                                 y3="0.532866"
                                 z3="1.743707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.525003"
                                 y3="2.020859"
                                 z3="-0.08746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-2.913209"
                                 y3="-0.656038"
                                 z3="0.361247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="-0.457839"
                                 y3="-0.608436"
                                 z3="-1.533246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-0.113276"
                                 y3="-1.759008"
                                 z3="0.415606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="2.185843"
                                 y3="-0.776592"
                                 z3="-0.520515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="1.392071"
                                 y3="1.319714"
                                 z3="-0.79388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.189027"
                                 y3="-0.452822"
                                 z3="-0.152702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.258704"
                                 y3="0.154145"
                                 z3="-0.028263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.336904"
                                 y3="0.29752"
                                 z3="0.559823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-1.140383"
                                 y3="0.367991"
                                 z3="1.636084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 1 Cl 3 F 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.38471279999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C3HCl3F4/c4-1(5)2(7,8)3(6,9)10/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,2,3,1,4,5,6,7/E:(4,5)(7,8)(9,10)/rA:11ClClClFFFFCCCH/rB:;;;;;;s4s5;s1s6s7s8;s2s3s8;s10;/rC:;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="66">0.000000 3.976503 0.000000 4.938005 3.048644 0.000000 4.073512 3.184702 3.101647 0.000000 3.196468 4.066134 3.009838 2.289228 0.000000 2.664865 4.667295 5.176135 2.836010 2.669721 0.000000 2.671889 3.082200 4.875792 2.772470 3.634206 2.258163 0.000000 2.836478 2.812150 2.779678 1.415054 1.426476 2.424896 2.460257 0.000000 1.859380 3.352186 4.267666 2.406870 2.395726 1.402915 1.400895 1.574744 0.000000 3.245533 1.850474 1.852955 2.444269 2.397368 3.838045 3.213207 1.545421 2.665255 0.000000 2.823079 2.418783 2.411795 3.385842 2.658691 4.126108 3.636458 2.185993 2.927695 1.096323 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C3HCl3F4</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="-2.01035"
                                 y3="0.460897"
                                 z3="-1.409888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="1.289181"
                                 y3="1.874827"
                                 z3="0.300805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="2.691688"
                                 y3="-0.719626"
                                 z3="-0.471219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="0.384808"
                                 y3="-0.890957"
                                 z3="1.594976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="-0.082436"
                                 y3="-1.885811"
                                 z3="-0.413135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="-2.323586"
                                 y3="-1.04298"
                                 z3="0.767666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a7"
                                 x3="-1.552514"
                                 y3="1.043403"
                                 z3="1.157224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.010268"
                                 y3="-0.629277"
                                 z3="0.255715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.454259"
                                 y3="-0.05145"
                                 z3="0.288805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.086667"
                                 y3="0.206304"
                                 z3="-0.473323">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="0.808672"
                                 y3="0.359987"
                                 z3="-1.52262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                        </bondArray>
                        <formula concise="C 3 H 1 Cl 3 F 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">218.38471279999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C3HCl3F4/c4-1(5)2(7,8)3(6,9)10/h1H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,2,3,1,4,5,6,7/E:(4,5)(7,8)(9,10)/rA:11ClClClFFFFCCCH/rB:;;;;;;s4s5;s1s6s7s8;s2s3s8;s10;/rC:;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1149421 0.6165385 0.5480425</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= 2775 NPrTT= 13413 LenC2= 2435 LenP2D= 7907.</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= 126 RedAO= T EigKep= 4.38D-03 NBF= 126</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126</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= 122 122 122 122 122 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">-1893.54287416008</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.48343134998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.059442810098</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.68984559263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.206414242649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.69232956286</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002483970232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.69506765142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002738088563</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.69577311334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000705461923</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.69578103478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007921434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.69578382089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002786117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.69594443790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000160617006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.69594479750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000359598</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.69594472843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000069073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.69594484662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000118198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.69594484826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.69594484841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.69594484840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1893.69594484841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-1893.69594485</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">1.887765215513e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.311692681248e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.622625363505e+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=33104041.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       67912 IEndB=       67912 NGot=   939524096 MDV=   907444184</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   907444184 LenY=   907427867</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=   8001 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= 939523856 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=33039829.</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= 8001 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= 1.07D-14 2.78D-09 XBig12= 7.98D+01 3.12D+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= 1.07D-14 2.78D-09 XBig12= 2.09D+01 9.69D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">33 vectors produced by pass 2 Test12= 1.07D-14 2.78D-09 XBig12= 3.60D-01 8.70D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">33 vectors produced by pass 3 Test12= 1.07D-14 2.78D-09 XBig12= 1.11D-03 4.21D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">33 vectors produced by pass 4 Test12= 1.07D-14 2.78D-09 XBig12= 4.62D-07 6.80D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">9 vectors produced by pass 5 Test12= 1.07D-14 2.78D-09 XBig12= 1.18D-10 1.51D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.07D-14 2.78D-09 XBig12= 2.14D-14 1.93D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 8.88D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 177 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 60.85 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">63.749 -6.215 63.053 2.960 2.781 55.738</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">94.509 -14.530 117.819 8.210 10.322 105.961</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">PT250.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jun  1 17:58:12 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-100.76507 -100.74782 -100.74418 -24.34811 -24.34555 -24.33427 -24.33426 -10.17676 -10.14828 -10.06784 -9.24390 -9.22642 -9.22266 -7.07048 -7.05561 -7.05530 -7.05329 -7.04969 -7.03820 -7.03750 -7.03432 -7.03375 -1.21759 -1.19063 -1.15654 -1.14079 -0.87056 -0.84144 -0.78758 -0.74968 -0.67162 -0.60669 -0.56580 -0.55700 -0.53666 -0.52229 -0.50120 -0.45744 -0.43861 -0.42686 -0.41344 -0.40617 -0.40101 -0.39038 -0.38725 -0.38247 -0.35940 -0.33131 -0.32789 -0.31957 -0.30899 -0.29994 -0.29522</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="73">-0.10587 -0.09609 -0.08935 -0.03142 -0.01143 0.03857 0.06524 0.09416 0.10842 0.12599 0.22576 0.25081 0.26806 0.27160 0.28922 0.30963 0.32274 0.37177 0.39687 0.44445 0.54897 0.55528 0.56648 0.60024 0.63216 0.66245 0.67250 0.68313 0.69706 0.72557 0.76467 0.78428 0.80597 0.84023 0.84480 0.88143 0.89474 0.89968 0.93068 0.99433 1.00362 1.01852 1.04194 1.06124 1.12364 1.13154 1.20797 1.77932 1.81328 1.93724 2.01321 5.82608 5.83387 5.84507 5.84667 5.85300 5.86010 5.86694 5.88104 5.88222 8.56331 8.62163 8.69248 22.19218 22.36770 22.46311 52.88058 52.90172 52.93789 52.96773 217.43658 217.50404 217.57481</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 F F F F C C C H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="11">0.070151 0.092125 0.103278 -0.132276 -0.145229 -0.100418 -0.099201 0.480957 0.031486 -0.656667 0.355794</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="10">1 2 3 4 5 6 7 8 9 10</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="10">Cl Cl Cl F F F F C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="10">0.070151 0.092125 0.103278 -0.132276 -0.145229 -0.100418 -0.099201 0.480957 0.031486 -0.300873</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">5.79604461e-02 3.85656928e-01 -7.56103535e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.37486302e+01 -6.21486844e+00 6.30526303e+01 2.96047875e+00 2.78136505e+00 5.57382905e+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">-6.5849 0.0007 0.0015 0.0027 8.2229 15.5712 35.9024 68.9675 119.9447</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">35.7352 68.9109 119.9309 165.9545 195.4890 217.1165 242.8571 288.4607 289.9442 305.2749 359.3333 380.6045 418.6019 525.5627 563.1806 680.5994 706.2316 746.9602 855.5881 962.7614 1004.9207 1044.7960 1129.0386 1146.1999 1191.6744 1266.7316 3146.5695</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="27">23.3596 20.8260 23.4601 23.2318 20.7224 20.1299 20.0457 19.5501 20.1447 19.6931 17.8904 24.0461 15.7302 15.8225 16.9086 9.0776 8.5686 8.3255 10.4006 6.8102 10.0738 12.9558 9.6211 6.0923 1.1299 1.3539 1.0877</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="27">0.0176 0.0583 0.1988 0.3770 0.4666 0.5591 0.6966 0.9585 0.9978 1.0813 1.3610 2.0523 1.6240 2.5750 3.1598 2.4774 2.5180 2.7369 4.4858 3.7192 5.9939 8.3326 7.2259 4.7158 0.9454 1.2800 6.3449</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="27">0.1378 0.1053 0.7097 2.1263 0.3223 1.3878 0.6186 0.7344 1.3784 1.8597 1.6547 0.5271 9.9424 16.8032 21.4835 46.6717 67.4234 65.4134 209.7020 52.8785 111.1557 210.5009 92.8923 3.9617 6.6524 3.7078 0.5559</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="11">17 17 17 9 9 9 9 6 6 6 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="891">0.09 0.36 0.15 -0.23 0.06 -0.46 0.09 -0.01 0.30 0.05 -0.09 -0.03 -0.04 -0.09 -0.02 -0.03 -0.12 -0.20 0.05 -0.24 0.30 0.01 -0.09 -0.02 0.03 -0.04 0.05 0.01 -0.15 -0.08 0.10 -0.42 -0.15 -0.22 -0.17 0.04 -0.03 0.05 -0.04 0.10 0.03 0.33 -0.02 -0.37 -0.23 -0.12 0.14 -0.47 0.09 0.17 0.32 0.23 0.19 -0.12 -0.01 -0.02 -0.16 0.04 0.06 0.01 0.08 0.01 0.01 0.25 -0.03 -0.04 0.39 -0.03 -0.06 -0.40 -0.09 0.05 0.03 0.19 -0.19 0.05 -0.30 0.05 -0.16 -0.17 0.08 -0.17 0.33 0.15 0.27 0.18 -0.05 -0.01 -0.20 0.09 0.09 0.05 0.09 -0.11 -0.12 0.03 -0.23 -0.13 0.06 0.40 -0.20 0.00 0.19 0.27 -0.16 -0.26 -0.08 -0.02 0.03 -0.29 0.03 -0.13 0.28 -0.24 -0.05 -0.09 0.06 -0.32 -0.05 0.18 -0.05 0.10 0.15 -0.05 -0.03 0.20 -0.10 0.16 0.12 -0.21 0.10 0.15 -0.12 0.00 0.02 0.31 0.05 -0.16 0.20 0.29 -0.11 -0.48 -0.32 0.24 0.08 -0.11 0.07 -0.28 0.06 -0.07 0.08 -0.06 0.00 -0.08 -0.14 0.16 -0.10 -0.07 -0.02 -0.01 -0.07 0.19 -0.18 -0.17 0.22 0.03 0.00 0.01 0.05 -0.22 -0.02 0.35 0.14 -0.03 0.14 -0.01 -0.04 -0.49 0.09 0.03 0.11 -0.06 0.05 -0.57 0.13 0.03 -0.01 0.07 0.02 -0.07 0.14 0.09 0.12 -0.17 -0.07 0.15 -0.22 -0.09 0.00 -0.13 -0.05 0.24 -0.07 0.04 -0.10 0.23 0.17 0.44 0.17 -0.23 -0.22 -0.13 0.07 -0.45 0.13 -0.13 0.18 -0.18 0.16 -0.08 -0.05 -0.11 -0.10 -0.09 0.03 -0.14 0.06 -0.18 -0.06 0.14 -0.18 0.07 -0.23 0.01 -0.12 -0.05 0.02 0.22 -0.12 -0.08 -0.34 0.39 0.03 -0.05 0.25 -0.24 -0.19 0.14 -0.06 0.19 -0.19 0.42 -0.04 0.15 -0.09 -0.03 0.08 0.05 0.14 0.00 -0.04 0.26 -0.04 -0.08 -0.18 -0.03 0.01 -0.11 0.15 0.02 0.19 -0.24 -0.08 0.42 -0.23 0.04 0.29 0.07 0.03 -0.44 0.26 -0.19 -0.24 0.07 0.02 0.13 0.00 0.15 -0.07 0.05 0.05 0.17 0.02 0.14 0.18 -0.03 0.13 0.14 0.10 0.09 0.03 -0.28 -0.06 -0.04 0.08 0.05 -0.06 0.15 -0.09 0.57 0.00 -0.25 -0.24 0.10 0.39 -0.31 0.04 -0.08 -0.05 -0.02 -0.10 -0.16 -0.10 0.07 -0.10 -0.02 -0.15 -0.06 -0.10 -0.17 0.08 0.13 -0.07 0.02 0.34 0.09 0.18 -0.14 -0.04 -0.08 0.10 -0.20 -0.16 -0.30 0.07 -0.14 -0.05 0.45 -0.06 -0.21 -0.10 -0.08 -0.11 -0.21 -0.15 -0.22 -0.04 0.11 0.07 -0.03 0.33 0.26 -0.06 0.14 -0.07 0.55 -0.01 0.07 0.02 0.06 -0.03 -0.02 -0.02 0.20 0.01 -0.17 0.00 -0.15 -0.23 -0.19 -0.29 0.08 0.19 -0.54 -0.04 -0.05 -0.02 -0.01 -0.18 -0.06 0.01 0.01 0.01 0.08 0.04 0.00 0.05 -0.14 0.19 0.02 0.08 0.04 -0.04 0.00 0.02 -0.23 -0.14 -0.34 0.13 -0.30 0.23 0.14 0.20 -0.19 -0.20 0.14 0.21 0.00 0.02 -0.28 0.08 0.25 -0.03 0.07 0.05 -0.25 0.20 0.22 -0.26 -0.05 -0.02 0.03 0.03 0.10 0.02 -0.09 0.05 -0.01 0.07 0.24 0.25 -0.08 -0.35 -0.41 0.15 0.32 -0.05 -0.20 -0.10 0.04 0.14 -0.33 0.05 0.24 0.04 -0.08 0.04 -0.24 0.17 -0.13 -0.14 0.23 0.00 0.00 0.12 -0.02 -0.08 -0.02 -0.08 0.03 0.01 -0.06 -0.12 0.02 -0.10 0.27 0.20 0.04 0.38 0.09 -0.11 -0.53 -0.25 0.20 0.17 -0.01 0.24 -0.13 -0.31 0.19 0.12 -0.08 0.12 0.08 -0.07 -0.02 0.02 -0.04 0.00 0.05 0.06 -0.04 0.01 0.03 -0.05 -0.07 0.27 -0.04 0.00 -0.04 -0.11 -0.08 0.01 -0.01 0.06 0.00 0.22 -0.01 -0.03 0.10 -0.07 0.18 0.18 -0.02 -0.63 0.03 0.04 -0.60 0.00 -0.01 0.01 0.02 0.02 0.03 0.16 -0.08 0.03 0.03 -0.03 0.10 0.02 0.00 -0.03 0.13 0.12 -0.04 -0.01 -0.07 -0.03 -0.15 -0.05 0.07 0.01 -0.01 -0.02 -0.60 0.22 -0.24 -0.58 0.06 -0.27 0.01 -0.01 0.02 0.02 0.12 0.08 -0.01 0.03 0.00 0.03 0.00 -0.08 0.08 0.16 0.04 0.04 0.01 0.01 0.03 -0.07 -0.03 -0.17 0.03 0.09 -0.10 0.09 -0.11 -0.08 -0.65 -0.16 -0.22 -0.59 -0.12 0.04 -0.02 0.06 -0.01 -0.02 -0.01 -0.01 0.01 0.00 0.13 -0.08 0.27 0.01 -0.11 -0.06 0.04 -0.04 0.06 0.05 0.00 0.08 -0.17 0.10 -0.05 -0.43 0.24 -0.54 0.16 0.12 -0.10 0.41 0.21 -0.16 0.00 0.00 0.01 0.00 0.00 0.01 0.01 -0.01 0.01 -0.05 0.02 -0.12 -0.04 -0.02 -0.01 -0.13 -0.12 0.09 -0.01 0.10 0.11 0.38 0.01 0.23 0.15 0.04 -0.39 -0.13 0.02 -0.02 -0.68 -0.25 0.08 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.03 0.01 0.11 0.01 0.27 0.13 -0.08 -0.08 0.05 -0.04 0.06 0.06 0.01 -0.56 -0.46 0.17 0.13 -0.16 -0.12 -0.03 0.08 0.29 0.41 0.04 0.00 0.01 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 -0.01 0.01 -0.02 -0.02 0.12 0.04 0.16 0.19 -0.07 -0.02 0.25 0.19 0.03 -0.12 0.00 -0.25 -0.81 -0.22 0.06 -0.03 -0.03 0.14 -0.09 -0.06 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 0.05 -0.06 0.16 0.00 -0.10 -0.01 -0.10 -0.05 0.04 -0.03 0.08 0.06 -0.12 0.51 -0.36 0.38 -0.19 -0.12 -0.20 -0.15 0.13 0.44 -0.24 -0.04 0.01 0.00 0.01 0.00 0.01 0.00 0.01 -0.01 0.01 -0.01 -0.02 0.06 -0.02 -0.01 0.01 0.04 0.04 -0.03 0.02 -0.04 -0.04 0.41 0.12 -0.31 -0.34 0.04 0.12 -0.13 -0.11 0.09 -0.69 0.07 0.27 0.00 0.00 0.00 0.00 -0.01 -0.01 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 0.01 0.01 -0.05 0.03 0.02 0.03 -0.02 -0.01 0.03 -0.06 -0.02 -0.40 0.88 0.23 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.09 0.01 0.07 -0.03 0.01 0.01 -0.11 -0.06 0.01 0.85 0.48 -0.14 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.08 -0.24 0.15 -0.96</array>
                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
                  <list id="l716.thermochemistry">
                     <scalar dataType="xsd:double" dictRef="cc:temp" units="si:k">298.150</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:press" units="nonsi:atm">1.00000</scalar>
                     <list cmlx:templateRef="mass">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="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 9 9 9 9 6 6 6 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="11">34.96885 34.96885 34.96885 18.99840 18.99840 18.99840 18.99840 12.00000 12.00000 12.00000 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">217.90800</scalar>
                     <array dataType="xsd:double" dictRef="cc:moi.eigenvalues" size="3">1618.68609 2927.21597 3293.06803</array>
                     <matrix cols="3"
                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">1.0 3.3E-4 -4.7E-4 -3.4E-4 0.99998 -0.00563 4.7E-4 0.00563 0.99998</matrix>
                     <scalar dataType="xsd:string" dictRef="g:top">asymmetric</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:symmnumber">1</scalar>
                     <array cmlx:templateRef="rottemp"
                            dataType="xsd:double"
                            dictRef="cc:rottemp"
                            size="3">0.05351 0.02959 0.02630</array>
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.11494 0.61654 0.54804</array>
                     <scalar dataType="xsd:double" dictRef="cc:zpe" units="u:jmol-1">108017.0</scalar>
                     <array dataType="xsd:double" dictRef="cc:vibtemp" size="27">51.41 99.15 172.55 238.77 281.26 312.38 349.42 415.03 417.16 439.22 517.00 547.60 602.27 756.17 810.29 979.23 1016.11 1074.71 1231.00 1385.20 1445.85 1503.23 1624.43 1649.12 1714.55 1822.54 4527.21</array>
                  </list>
               </property>
               <property dictRef="cc:zeropoint">
                  <list id="l716.zeropoint">
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.correction"
                             units="nonsi:hartree">0.041141</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrener"
                             units="nonsi:hartree">0.051760</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.052704</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.003109</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-1893.654803</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-1893.644185</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-1893.643241</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-1893.692836</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">32.480</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">36.005</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">104.381</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.040</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">31.124</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">30.702</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">30.044</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">31.217</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
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               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="1.675822"
                        y3="0.532866"
                        z3="1.743707">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000050819 -0.000051551 -0.000138526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000033156 0.000173716 -0.000033922</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000312064 0.000077441 -0.000037535</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000023929 0.000044986 0.000113594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000066708 -0.000128068 0.000145308</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000195231 0.000161152 0.000073133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000031806 -0.000308175 0.000169347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000208105 0.000071197 -0.000157782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000334005 0.000146722 -0.000247045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000553725 -0.000214131 0.000074867</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000053343 0.000026711 0.000038563</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.525003"
                        y3="2.020859"
                        z3="-0.08746"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-2.913209"
                        y3="-0.656038"
                        z3="0.361247"/>
                  <atom elementType="F"
                        id="a4"
                        x3="-0.457839"
                        y3="-0.608436"
                        z3="-1.533246"/>
                  <atom elementType="F"
                        id="a5"
                        x3="-0.113276"
                        y3="-1.759008"
                        z3="0.415606"/>
                  <atom elementType="F"
                        id="a6"
                        x3="2.185843"
                        y3="-0.776592"
                        z3="-0.520515"/>
                  <atom elementType="F"
                        id="a7"
                        x3="1.392071"
                        y3="1.319714"
                        z3="-0.79388"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.189027"
                        y3="-0.452822"
                        z3="-0.152702"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.258704"
                        y3="0.154145"
                        z3="-0.028263"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.336904"
                        y3="0.29752"
                        z3="0.559823"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-1.140383"
                        y3="0.367991"
                        z3="1.636084"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">218.38471279999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C3HCl3F4/c4-1(5)2(7,8)3(6,9)10/h1H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,8,9,2,3,1,4,5,6,7/E:(4,5)(7,8)(9,10)/rA:11ClClClFFFFCCCH/rB:;;;;;;s4s5;s1s6s7s8;s2s3s8;s10;/rC:;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
