<?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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000138414</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jul-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="I"
                        id="a1"
                        x3="0.2730"
                        y3="-2.7973"
                        z3="0.0000"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.8116"
                        y3="-0.4252"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.2190"
                        y3="-0.1387"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.0644"
                        y3="-0.6853"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.3875"
                        y3="1.2459"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.4601"
                        y3="-0.9741"
                        z3="-0.0001"/>
                  <atom elementType="C" id="a7" x3="1.1794" y3="0.1530" z3="0.0000"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.2726"
                        y3="2.0841"
                        z3="0.0000"/>
                  <atom elementType="C" id="a9" x3="1.0108" y3="1.5377" z3="0.0000"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.3782"
                        y3="1.6930"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.5133"
                        y3="-1.5978"
                        z3="-0.8982"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.5132"
                        y3="-1.5984"
                        z3="0.8977"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.3652"
                        y3="-0.3554"
                        z3="0.0002"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.4037"
                        y3="3.1623"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.8669"
                        y3="2.2080"
                        z3="-0.0001"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
               </bondArray>
               <formula concise="C 7 H 6 Cl 1 I 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.43236999999993</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/C7H6ClI/c1-5-3-2-4-6(8)7(5)9/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,8,5,9,3,7,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15IClC3C3C3CC3C3C3HHHHHH/rB:;;s1s3;s3;s3;s2s4;s5;s7s8;s5;s6;s6;s6;s8;s9;/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-22230.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=000138414.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</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">000138414</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">127 35 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">126.9004000 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">5 3 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="15">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">1 2 3 3 3 4 5 5 6 6 6 7 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">4 7 4 5 6 7 8 10 11 12 13 9 9 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="15">2.1223 1.7316 1.395 1.3948 1.4961 1.395 1.3948 1.0869 1.0947 1.0948 1.0964 1.3949 1.3949 1.0861 1.0873</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="24">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">4 4 5 1 1 3 3 3 8 3 3 3 11 11 12 2 2 4 5 5 9 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="24">5 6 6 3 7 7 8 10 10 11 12 13 12 13 13 4 9 9 9 14 14 8 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="24">120.0077 122.9859 117.0065 118.7099 121.2965 119.9936 119.9979 121.2281 118.774 111.0119 111.0107 111.6996 110.2137 106.3569 106.3517 123.5563 116.4486 119.9951 120.002 120.0038 119.9942 120.0037 121.1177 118.8786</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="30">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">5 5 6 6 4 4 6 6 4 4 4 5 5 5 1 1 3 3 3 3 10 10 2 2 4 4 5 5 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="30">1 7 1 7 8 10 8 10 11 12 13 11 12 13 2 9 2 9 9 14 9 14 8 15 8 15 7 15 7 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="30">-179.9922 0.0 -0.0061 179.9861 -0.0047 -179.9999 -179.9917 0.0132 -61.4902 61.4676 179.985 118.4963 -118.5459 -0.0284 -0.0084 179.9967 179.9996 0.0047 0.0047 179.9987 180.0 -0.0061 180.0 0.0062 -0.0047 -179.9986 0.0 179.994 -179.9939 0.0001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">79</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">15</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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= 2415 NPrTT= 11667 LenC2= 2327 LenP2D= 8346.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 111 RedAO= T EigKep= 6.79D-04 NBF= 111</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 111</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 4 out of a maximum of 79</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="39">0.00818 0.01602 0.02155 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.07207 0.07239 0.12434 0.14505 0.16000 0.16000 0.16001 0.16043 0.16331 0.17231 0.22136 0.24349 0.25003 0.25142 0.27341 0.28990 0.33772 0.34199 0.34267 0.34313 0.35138 0.35220 0.35292 0.42366 0.43092 0.46401 0.46485 0.47508 0.50229</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.85742253D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00123026 0.00000134 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000114 0.00000020 0.00000020</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="69">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="69">4.06646 3.43327 2.69567 2.68347 2.86418 2.67432 2.66481 2.07032 2.08951 2.08950 2.08384 2.66533 2.66290 2.06874 2.06662 2.05725 2.13796 2.08797 2.08510 2.10159 2.09650 2.12375 2.06619 2.09324 1.94370 1.94371 1.93051 1.85976 1.89180 1.89181 2.12711 2.04070 2.11537 2.09545 2.10038 2.08735 2.07805 2.08637 2.11877 -3.14156 0.00001 0.00002 3.14159 0.00000 3.14159 -3.14159 0.00000 -1.03681 1.03650 3.14145 2.10478 -2.10510 -0.00015 -0.00002 3.14157 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00001 -3.14159 -3.14159 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="69">-0.00026 0.00027 -0.00022 -0.00010 0.00003 -0.00007 0.00016 -0.00011 -0.00004 -0.00004 -0.00007 0.00001 0.00013 -0.00004 -0.00013 0.00029 -0.00023 -0.00006 -0.00040 0.00070 -0.00030 -0.00006 0.00018 -0.00012 0.00005 0.00005 0.00019 0.00008 -0.00019 -0.00019 0.00016 -0.00046 0.00030 -0.00010 0.00000 0.00010 -0.00013 0.00022 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00008 0.00000 -0.00008 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="69">-0.00017 0.00082 0.00014 -0.00003 -0.00012 -0.00026 -0.00018 0.00001 -0.00001 -0.00001 -0.00010 -0.00014 -0.00001 -0.00002 -0.00006 -0.00008 0.00010 -0.00002 0.00023 0.00005 -0.00028 0.00018 -0.00022 0.00004 -0.00005 -0.00005 0.00007 -0.00020 0.00012 0.00012 -0.00023 -0.00024 0.00047 -0.00001 -0.00003 0.00004 -0.00027 -0.00001 0.00028 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00017 -0.00015 0.00001 0.00016 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="69">-0.00203 0.00164 -0.00038 -0.00017 0.00006 -0.00023 0.00036 -0.00028 -0.00007 -0.00007 -0.00024 0.00001 0.00038 -0.00009 -0.00038 0.00101 -0.00095 -0.00007 -0.00154 0.00301 -0.00147 -0.00009 0.00085 -0.00076 0.00049 0.00048 0.00080 0.00105 -0.00145 -0.00146 0.00053 -0.00202 0.00149 -0.00029 -0.00017 0.00047 -0.00064 0.00115 -0.00051 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00094 0.00102 0.00003 -0.00094 0.00102 0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="69">-0.00220 0.00245 -0.00024 -0.00020 -0.00006 -0.00049 0.00017 -0.00026 -0.00008 -0.00008 -0.00034 -0.00013 0.00036 -0.00011 -0.00045 0.00093 -0.00084 -0.00009 -0.00132 0.00306 -0.00175 0.00009 0.00063 -0.00072 0.00043 0.00043 0.00087 0.00085 -0.00134 -0.00134 0.00031 -0.00226 0.00195 -0.00031 -0.00020 0.00051 -0.00092 0.00114 -0.00023 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00078 0.00086 0.00004 -0.00077 0.00087 0.00004 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="69">4.06426 3.43573 2.69542 2.68327 2.86412 2.67383 2.66498 2.07005 2.08943 2.08942 2.08350 2.66520 2.66326 2.06863 2.06618 2.05818 2.13712 2.08789 2.08378 2.10465 2.09476 2.12383 2.06682 2.09253 1.94414 1.94414 1.93138 1.86061 1.89046 1.89047 2.12742 2.03844 2.11732 2.09514 2.10018 2.08786 2.07713 2.08751 2.11854 -3.14158 0.00001 0.00001 -3.14159 0.00000 3.14159 -3.14159 0.00000 -1.03758 1.03736 3.14149 2.10401 -2.10423 -0.00011 -0.00001 3.14158 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00001 -3.14159 -3.14159 0.00000</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">0.000703 0.000161 0.007899 0.001230</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.307673e-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="15">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="15">1 2 3 3 3 4 5 5 6 6 6 7 8 8 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="15">4 7 4 5 6 7 8 10 11 12 13 9 9 14 15</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="15">2.1519 1.8168 1.4265 1.42 1.5157 1.4152 1.4102 1.0956 1.1057 1.1057 1.1027 1.4104 1.4091 1.0947 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="15">-DE/DX =   -0.0003|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">4 4 5 1 1 3 3 3 8 3 3 3 11 11 12 2 2 4 5 5 9 7 7 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="24">5 6 6 3 7 7 8 10 10 11 12 13 12 13 13 4 9 9 9 14 14 8 15 15</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="24">117.8719 122.4961 119.632 119.4673 120.412 120.1208 121.6818 118.3841 119.934 111.3659 111.3667 110.6101 106.5567 108.3919 108.3927 121.8747 116.9237 121.2017 120.0605 120.343 119.5965 119.0633 119.5403 121.3964</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0004|-DE/DX =    0.0007|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0005|-DE/DX =    0.0003|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="29">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="29">5 5 6 6 4 4 6 6 4 4 4 5 5 5 1 1 3 3 3 3 10 10 2 2 4 4 5 5 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="29">3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="29">4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="29">1 7 1 7 8 10 8 10 11 12 13 11 12 13 2 9 2 9 9 14 9 14 8 15 8 15 7 15 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="29">-179.9984 0.0003 0.0012 -180.0002 -0.0003 179.9997 -179.9998 0.0002 -59.4046 59.3872 179.9921 120.5949 -120.6133 -0.0084 -0.0014 179.9986 180.0 0.0 0.0 -179.9998 180.0 0.0002 179.9997 -0.0002 -0.0003 179.9998 0.0003 -179.9998 -179.9999</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="29">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="I"
                                 id="a1"
                                 x3="0.2730"
                                 y3="-2.7973"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.8116"
                                 y3="-0.4252"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.2190"
                                 y3="-0.1387"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.0644"
                                 y3="-0.6853"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.3875"
                                 y3="1.2459"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.4601"
                                 y3="-0.9741"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="1.1794" y3="0.1530" z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.2726"
                                 y3="2.0841"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.0108" y3="1.5377" z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.3782"
                                 y3="1.6930"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.5133"
                                 y3="-1.5978"
                                 z3="-0.8982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.5132"
                                 y3="-1.5984"
                                 z3="0.8977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.3652"
                                 y3="-0.3554"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.4037"
                                 y3="3.1623"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.8669"
                                 y3="2.2080"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 6 Cl 1 I 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.43236999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6ClI/c1-5-3-2-4-6(8)7(5)9/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,8,5,9,3,7,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15IClC3C3C3CC3C3C3HHHHHH/rB:;;s1s3;s3;s3;s2s4;s5;s7s8;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 3.474385 0.000000 3.048642 4.040770 0.000000 2.122277 2.759485 1.394951 0.000000 4.370895 4.519404 1.394815 2.416102 0.000000 3.285406 5.300199 1.496069 2.540966 2.465537 0.000000 3.086395 1.731587 2.416074 1.394981 2.789876 3.810028 0.000000 4.911797 3.976038 2.415888 2.789829 1.394841 3.760019 2.416082 0.000000 4.397337 2.663805 2.789682 2.416072 2.415986 4.284424 1.394927 1.394872 0.000000 5.214562 5.605426 2.167688 3.409194 1.086915 2.668357 3.876612 2.141614 3.392556 0.000000 3.163705 5.525967 2.147354 2.878218 3.187604 1.094722 4.184268 4.402714 4.801813 3.413851 0.000000 3.163248 5.525917 2.147409 2.878100 3.187963 1.094813 4.184323 4.403063 4.802038 3.414294 1.795900 0.000000 4.381709 6.177194 2.157112 3.445430 2.544692 1.096356 4.572949 3.938951 4.767935 2.273788 1.753971 1.753984 0.000000 5.997896 4.817500 3.400193 3.875970 2.154171 4.619371 3.400308 1.086141 2.154097 2.461197 5.283517 5.283966 4.598336 0.000000 5.252956 2.797535 3.876826 3.408840 3.393635 5.371098 2.166952 2.143085 1.087294 4.276225 5.871699 5.871967 5.826310 2.462989 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1627699 0.7070891 0.4409497</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="31">-9.91833 -9.91491 -9.89722 -9.19473 -7.02028 -7.00667 -7.00585 -0.84150 -0.78926 -0.72550 -0.69527 -0.64450 -0.63221 -0.55171 -0.54632 -0.46828 -0.45017 -0.41765 -0.39779 -0.38957 -0.37847 -0.36097 -0.34981 -0.33267 -0.31389 -0.29983 -0.28154 -0.27032 -0.23327 -0.22789 -0.21892</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="75">-0.06981 -0.05260 -0.04869 0.02037 0.03837 0.04434 0.05203 0.08613 0.10915 0.11791 0.12747 0.14393 0.15419 0.16873 0.17761 0.19580 0.22701 0.24879 0.25323 0.26208 0.27711 0.28560 0.31992 0.33641 0.35112 0.35730 0.36821 0.37414 0.38933 0.39845 0.40580 0.40817 0.42273 0.43384 0.47949 0.49408 0.50827 0.53199 0.55906 0.60674 0.62608 0.65842 0.68450 0.68668 0.72603 0.75614 0.76551 0.86971 0.89101 0.90938 0.92031 0.96121 1.02404 1.05395 1.08474 1.11905 1.12862 1.16898 1.20907 1.25132 1.29979 1.43752 5.86820 5.90023 5.91164 8.86092 13.40985 22.25779 22.52845 22.54655 22.62175 22.66243 22.67550 22.79571 217.78623</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="111">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</array>
                     <array dataType="xsd:string"
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                            dictRef="cc:occupation"
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                        <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="111">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="111">1   I  1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  H  1S|2S|11  H  1S|2S|12  H  1S|2S|13  H  1S|2S|14  H  1S|2S|15  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="111">1.03588 0.96252 1.08213 0.70065 1.05251 0.81777 0.29362 0.84609 0.03470 0.00808 0.03465 0.74382 1.22403 0.97458 1.00960 1.09066 0.92470 1.78451 1.80190 1.80222 0.22822 0.22686 0.22751 0.69802 0.91870 0.91515 0.55864 0.89455 0.95686 1.17436 0.81397 0.76291 0.32451 0.90964 0.92704 0.76689 -0.23688 -0.21049 0.17491 1.17443 0.81385 0.73288 0.73458 0.93353 0.78930 0.84498 0.10601 0.05433 0.28914 1.17436 0.81404 0.75493 0.52080 0.94435 0.91463 0.77494 0.21492 0.08669 0.24469 1.17415 0.81427 0.72422 0.72782 0.88559 0.93012 0.93851 0.17375 0.23161 0.23398 1.17435 0.81392 0.75116 0.62004 0.81783 0.93967 0.84592 -0.06613 -0.05959 0.23442 1.17439 0.81412 0.75836 0.50050 0.91960 0.95073 0.75299 -0.06022 0.15534 0.23812 1.17435 0.81408 0.75407 0.49657 0.94835 0.90359 0.78301 0.13090 -0.01083 0.22762 0.51918 0.23023 0.50986 0.23375 0.50982 0.23384 0.51566 0.24830 0.51917 0.24007 0.51449 0.22106</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.1025 1.7035 -0.0003</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.7060</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-71.0876 -68.3007 -77.2546</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.6806 0.0001 -0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.1267 3.9136 -5.0403 1.6806 0.0001 -0.0002</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-71.1179 131.9703 -0.0021 -17.9855 49.4142 -0.0006 -19.4659 41.2144 -0.0023 -0.0004</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1159.9601 -1299.1859 -108.4147 40.6595 -0.0045 34.3074 -0.0011 0.0000 0.0024 -428.9073 -222.4692 -273.1488 0.0002 -0.0034 19.3204</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="I"
                                 id="a1"
                                 x3="0.310069"
                                 y3="-2.81829"
                                 z3="-0.000075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.87917"
                                 y3="-0.473899"
                                 z3="0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.261355"
                                 y3="-0.132009"
                                 z3="-0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.055014"
                                 y3="-0.681584"
                                 z3="-0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.390346"
                                 y3="1.282153"
                                 z3="-0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.505274"
                                 y3="-0.997965"
                                 z3="-0.000043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.181969"
                                 y3="0.174413"
                                 z3="-0.000007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.26257"
                                 y3="2.128712"
                                 z3="-0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.034113"
                                 y3="1.577076"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.397525"
                                 y3="1.713257"
                                 z3="-0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.536441"
                                 y3="-1.658253"
                                 z3="-0.88642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.536314"
                                 y3="-1.658492"
                                 z3="0.886154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.413552"
                                 y3="-0.372646"
                                 z3="0.000099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.387456"
                                 y3="3.216294"
                                 z3="-0.000009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.923798"
                                 y3="2.213034"
                                 z3="0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 6 Cl 1 I 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.43236999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6ClI/c1-5-3-2-4-6(8)7(5)9/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,8,5,9,3,7,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15IClC3C3C3CC3C3C3HHHHHH/rB:;;s1s3;s3;s3;s2s4;s5;s7s8;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 3.477995 0.000000 3.112150 4.154616 0.000000 2.151875 2.831782 1.426485 0.000000 4.439036 4.616544 1.420033 2.438304 0.000000 3.352572 5.409888 1.515657 2.579762 2.538110 0.000000 3.117127 1.816810 2.462464 1.415188 2.800695 3.869139 0.000000 4.980034 4.079720 2.471524 2.828183 1.410156 3.847835 2.430222 0.000000 4.454602 2.758755 2.861843 2.461743 2.442331 4.376997 1.410434 1.409145 0.000000 5.278824 5.712019 2.167000 3.427858 1.095564 2.713362 3.896257 2.175003 3.434339 0.000000 3.199049 5.614025 2.177375 2.907787 3.277990 1.105720 4.239218 4.505254 4.899178 3.488847 0.000000 3.198817 5.613911 2.177380 2.907685 3.278101 1.105714 4.239157 4.505343 4.899195 3.489022 1.772574 0.000000 4.454944 6.293536 2.165608 3.482297 2.613756 1.102721 4.627968 4.023118 4.856247 2.320194 1.791096 1.791100 0.000000 6.074763 4.928323 3.460467 3.922910 2.178690 4.716474 3.422884 1.094729 2.169769 2.509880 5.400469 5.400593 4.694437 0.000000 5.283781 2.851727 3.955303 3.445455 3.442395 5.470575 2.169397 2.187993 1.093609 4.350127 5.972131 5.972148 5.930686 2.519608 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1183843 0.6924958 0.4288287</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="8">Defaulting to unpruned grid for atomic number 53.</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= 110 110 110 110 110 MxSgAt= 15 MxSgA2= 15.</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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= 2415 NPrTT= 11667 LenC2= 2324 LenP2D= 8285.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 111 RedAO= T EigKep= 7.62D-04 NBF= 111</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 111</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="8">Defaulting to unpruned grid for atomic number 53.</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= 110 110 110 110 110 MxSgAt= 15 MxSgA2= 15.</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">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">-741.183613440466</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.207931114479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024317674013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.341171106055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133239991576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.338496264198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002674841857</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.355962404745</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017466140547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.358096768827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002134364082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.358134505204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037736378</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.358150288525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015783320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.358151207754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000919230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.358151318783</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.358151323765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.358151324054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.358151324076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.358151324079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.358151324077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-741.358151324</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.311758096772e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.641517417938e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.189250244536e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=20319998.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       56875 IEndB=       56875 NGot=   402653184 MDV=   383273874</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   383273874 LenY=   383261112</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=   6216 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.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-8.27178633e-01 6.70191614e-01 -1.30829728e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="15">53 17 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003316656 -0.009118165 0.000001165</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.035219397 -0.016032413 -0.000001798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023570643 -0.002916598 -0.000016593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004977284 -0.011896491 -0.000004884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001237599 0.014368992 0.000013831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008328950 -0.001519108 0.000065223</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012899770 0.011480502 0.000011514</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000696880 0.008845826 -0.000006621</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002410684 0.014291638 -0.000006949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005979312 -0.001476247 -0.000002721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000087752 -0.008531968 -0.002354766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000090960 -0.008502034 0.002299920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002249069 0.005206736 -0.000002460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000430716 0.006079477 0.000002502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005953575 -0.000280148 0.000002637</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.035219397</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.008803221</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">-741.365613831136</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.365650159812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036328676</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.365643939385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006220427</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.365654647593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010708209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.365654739397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.365654798487</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000059090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.365654802249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003761</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.365654802342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.365654802419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.365654802413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-741.365654802</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.306300555007e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.624291767572e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.106671158990e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=20319444.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       56875 IEndB=       56875 NGot=   402653184 MDV=   383273874</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   383273874 LenY=   383261112</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=   6216 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="111">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="111">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="111">-100.710627 -9.981502 -9.968251 -9.944281 -9.929240 -9.926700 -9.923392 -9.905005 -9.189675 -7.015646 -7.001707 -7.001115 -0.823297 -0.775013 -0.721997 -0.691231 -0.644272 -0.631296 -0.549810 -0.545119 -0.465554 -0.444750 -0.412402 -0.390304 -0.388754 -0.378516 -0.355009 -0.352145 -0.332715 -0.316982 -0.293987 -0.280249 -0.268469 -0.233249 -0.229682 -0.220362 -0.079926 -0.058952 -0.054960 -0.008979 0.037494 0.044779 0.048353 0.075090 0.104564 0.111961 0.123864 0.139624 0.152804 0.160830 0.168380 0.195059 0.220195 0.238504 0.250982 0.251456 0.276636 0.277244 0.322133 0.336273 0.338712 0.354675 0.356017 0.372826 0.382930 0.390197 0.394365 0.403307 0.420061 0.428462 0.466845 0.490456 0.498244 0.521311 0.555639 0.598460 0.603475 0.656418 0.665304 0.687040 0.719961 0.756250 0.763077 0.862928 0.891513 0.902773 0.915231 0.955430 1.009997 1.053033 1.059239 1.104888 1.122679 1.149340 1.197421 1.233134 1.290030 1.426054 5.871293 5.902974 5.914862 8.814446 13.265396 22.252990 22.519220 22.534711 22.611374 22.643736 22.655239 22.765057 217.729027</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="111">137.016832 15.956343 15.956755 15.956470 15.954948 15.955788 15.955074 15.955678 21.398064 20.478732 20.497549 20.497775 1.835079 2.234713 1.490760 1.776104 1.291235 1.127042 1.547968 1.539955 1.142163 1.313921 1.709447 0.917636 1.459431 1.172267 1.101540 1.141878 1.555177 1.288685 1.678013 2.145733 0.940171 0.847005 1.457712 1.021384 1.427807 1.443673 1.515709 2.548751 0.376581 0.207179 0.397332 1.723333 1.205508 1.037454 1.163886 1.184229 1.120103 1.212177 0.845177 1.080730 1.109091 1.101857 1.252463 1.492496 1.284620 1.329986 1.201833 1.374767 1.966697 1.975365 1.397374 2.146131 1.691278 2.148442 2.397925 1.559296 1.481184 2.045858 2.035599 1.565142 2.339299 2.520264 2.012459 3.002426 2.194007 2.822455 2.906422 3.216202 2.297853 1.153373 2.579515 2.932372 2.439150 2.941780 2.942550 2.957576 2.989727 2.776860 2.514795 2.755642 2.672951 2.785920 2.497651 2.614080 2.726735 2.922549 16.517846 16.530591 16.557119 34.801843 2.967772 57.399870 57.396557 57.410983 57.397586 57.383641 57.373819 57.378376 561.949631</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.306300555007D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT272.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-12T15:17:33.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">I Cl C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.131400 0.019483 0.593134 -0.473026 -0.444337 -0.834021 -0.071597 -0.203909 -0.221698 0.250588 0.256392 0.256343 0.236034 0.240767 0.264448</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="31">-9.92670 -9.92339 -9.90501 -9.18968 -7.01565 -7.00171 -7.00111 -0.82330 -0.77501 -0.72200 -0.69123 -0.64427 -0.63130 -0.54981 -0.54512 -0.46555 -0.44475 -0.41240 -0.39030 -0.38875 -0.37852 -0.35501 -0.35214 -0.33272 -0.31698 -0.29399 -0.28025 -0.26847 -0.23325 -0.22968 -0.22036</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="75">-0.07993 -0.05895 -0.05496 -0.00898 0.03749 0.04478 0.04835 0.07509 0.10456 0.11196 0.12386 0.13962 0.15280 0.16083 0.16838 0.19506 0.22019 0.23850 0.25098 0.25146 0.27664 0.27724 0.32213 0.33627 0.33871 0.35468 0.35602 0.37283 0.38293 0.39020 0.39437 0.40331 0.42006 0.42846 0.46684 0.49046 0.49824 0.52131 0.55564 0.59846 0.60348 0.65642 0.66530 0.68704 0.71996 0.75625 0.76308 0.86293 0.89151 0.90277 0.91523 0.95543 1.01000 1.05303 1.05924 1.10489 1.12268 1.14934 1.19742 1.23313 1.29003 1.42605 5.87129 5.90297 5.91486 8.81445 13.26540 22.25299 22.51922 22.53471 22.61137 22.64374 22.65524 22.76506 217.72903</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                                rows="111">1.03656 0.96068 1.07963 0.69476 1.05309 0.81938 0.30102 0.84898 0.03352 0.00717 0.03431 0.74384 1.22401 0.97481 1.00996 1.09137 0.92753 1.78387 1.80114 1.80237 0.22873 0.22723 0.22776 0.68376 0.90519 0.91392 0.59837 0.90506 0.97239 1.17444 0.81401 0.76195 0.37011 0.89348 0.91266 0.75896 -0.20769 -0.20820 0.18445 1.17451 0.81388 0.73531 0.74132 0.91817 0.77634 0.83319 0.09330 0.07679 0.29002 1.17440 0.81408 0.75455 0.53652 0.93823 0.90225 0.76979 0.19944 0.07750 0.25019 1.17419 0.81430 0.72297 0.73845 0.87834 0.92213 0.93329 0.17612 0.22888 0.23233 1.17449 0.81395 0.74905 0.64972 0.78064 0.92024 0.83578 -0.05135 -0.08413 0.23711 1.17441 0.81416 0.75761 0.51293 0.90809 0.94476 0.75366 -0.04970 0.14754 0.24123 1.17438 0.81412 0.75487 0.51527 0.94384 0.89483 0.77698 0.11865 -0.00466 0.23135 0.51510 0.24382 0.50521 0.23849 0.50521 0.23849 0.51205 0.25740 0.51435 0.24847 0.51069 0.22556</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">I Cl C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.130900 -0.021314 0.545824 -0.452824 -0.416949 -0.820990 -0.025496 -0.204680 -0.219640 0.241084 0.256305 0.256304 0.230550 0.237181 0.263747</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.29095545e-01 6.78417160e-01 -1.52738807e-05</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.3615 1.7244 0.0000</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9241</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-71.4885 -67.6363 -77.8440</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.9870 0.0002 0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.8344 4.6866 -5.5210 1.9870 0.0002 0.0001</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-77.4094 132.3884 0.0068 -18.9534 49.8048 0.0022 -20.7259 41.5380 0.0020 0.0000</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1210.9636 -1323.5834 -109.4927 51.0306 -0.0022 42.4753 -0.0104 -0.0013 -0.0129 -439.7484 -232.6430 -279.6484 -0.0037 -0.0014 22.4349</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-741.3656548</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.184E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.731E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.62038,3.4843852,-4.1047652,1.4772766,0.0001185,0.0000735</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H6Cl1I1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.9290955 0.6784172 -0.0000153</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="I"
                        id="a1"
                        x3="0.31006888"
                        y3="-2.8182901"
                        z3="-0.00007513">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000303311 0.000229249 0.000000298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000312617 0.000072854 0.000000043</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000469450 0.000234670 0.000000273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000348677 -0.000583717 -0.000000981</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000465054 -0.000353944 0.000000448</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000337344 -0.000142104 -0.000002726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.001035577 0.000166612 0.000000137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000042262 0.000295416 0.000000064</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000700393 -0.000102378 0.000000022</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000158950 0.000090706 0.000000171</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000141222 0.000144049 -0.000053729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000141713 0.000143608 0.000055920</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000049488 -0.000197067 0.000000155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000041514 -0.000043439 -0.000000069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000191814 0.000045485 -0.000000025</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.87917005"
                        y3="-0.47389902"
                        z3="0.0000015"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.26135492"
                        y3="-0.13200908"
                        z3="-0.00002525"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.05501398"
                        y3="-0.68158351"
                        z3="-0.00001989"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.39034566"
                        y3="1.28215281"
                        z3="-0.00002401"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.50527417"
                        y3="-0.99796518"
                        z3="-0.0000427"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.18196918"
                        y3="0.17441272"
                        z3="-0.00000685"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.26256977"
                        y3="2.12871186"
                        z3="-0.00001202"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.0341133"
                        y3="1.57707558"
                        z3="0.00000018"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.39752514"
                        y3="1.71325668"
                        z3="-0.00003315"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.5364412"
                        y3="-1.65825276"
                        z3="-0.88641989"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.53631393"
                        y3="-1.65849184"
                        z3="0.88615381"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.41355188"
                        y3="-0.37264565"
                        z3="0.00009891"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.38745628"
                        y3="3.21629371"
                        z3="-0.0000088"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.92379757"
                        y3="2.21303379"
                        z3="0.00001329"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.43236999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H6ClI/c1-5-3-2-4-6(8)7(5)9/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,8,5,9,3,7,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15IClC3C3C3CC3C3C3HHHHHH/rB:;;s1s3;s3;s3;s2s4;s5;s7s8;s5;s6;s6;s6;s8;s9;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000138414</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jul-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">39</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H6ClI)]</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="I"
                        id="a1"
                        x3="0.31007"
                        y3="-2.81829"
                        z3="-0.00008"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="2.87917"
                        y3="-0.4739"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-1.26136"
                        y3="-0.13201"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a4"
                        x3="0.05501"
                        y3="-0.68158"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.39035"
                        y3="1.28215"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.50527"
                        y3="-0.99797"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.18197"
                        y3="0.17441"
                        z3="-0.00001"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.26257"
                        y3="2.12871"
                        z3="-0.00001"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.03411"
                        y3="1.57708"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a10"
                        x3="-2.39752"
                        y3="1.71326"
                        z3="-0.00003"/>
                  <atom elementType="H"
                        id="a11"
                        x3="-2.53644"
                        y3="-1.65825"
                        z3="-0.88642"/>
                  <atom elementType="H"
                        id="a12"
                        x3="-2.53631"
                        y3="-1.65849"
                        z3="0.88615"/>
                  <atom elementType="H"
                        id="a13"
                        x3="-3.41355"
                        y3="-0.37265"
                        z3="0.0001"/>
                  <atom elementType="H"
                        id="a14"
                        x3="-0.38746"
                        y3="3.21629"
                        z3="-0.00001"/>
                  <atom elementType="H"
                        id="a15"
                        x3="1.9238"
                        y3="2.21303"
                        z3="0.00001"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
               </bondArray>
               <formula concise="C 7 H 6 Cl 1 I 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">246.43236999999993</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/C7H6ClI/c1-5-3-2-4-6(8)7(5)9/h2-4H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,8,5,9,3,7,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15IClC3C3C3CC3C3C3HHHHHH/rB:;;s1s3;s3;s3;s2s4;s5;s7s8;s5;s6;s6;s6;s8;s9;/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-17840.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=000138414-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=3GB</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">000138414</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">127 35 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">126.9004000 34.9688527 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="15">5 3 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="15">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.001119 0.000277 0.003970 0.001403</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">-5.250251e-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">441.6289228109</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">111</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">247</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">111</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">36</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">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">15</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">15</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="I"
                                 id="a1"
                                 x3="0.310069"
                                 y3="-2.81829"
                                 z3="-0.000075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="2.87917"
                                 y3="-0.473899"
                                 z3="0.000002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-1.261355"
                                 y3="-0.132009"
                                 z3="-0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.055014"
                                 y3="-0.681584"
                                 z3="-0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.390346"
                                 y3="1.282153"
                                 z3="-0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.505274"
                                 y3="-0.997965"
                                 z3="-0.000043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.181969"
                                 y3="0.174413"
                                 z3="-0.000007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.26257"
                                 y3="2.128712"
                                 z3="-0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.034113"
                                 y3="1.577076"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="-2.397525"
                                 y3="1.713257"
                                 z3="-0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-2.536441"
                                 y3="-1.658253"
                                 z3="-0.88642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-2.536314"
                                 y3="-1.658492"
                                 z3="0.886154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="-3.413552"
                                 y3="-0.372646"
                                 z3="0.000099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="-0.387456"
                                 y3="3.216294"
                                 z3="-0.000009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.923798"
                                 y3="2.213034"
                                 z3="0.000013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 6 Cl 1 I 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.43236999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6ClI/c1-5-3-2-4-6(8)7(5)9/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,8,5,9,3,7,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15IClC3C3C3CC3C3C3HHHHHH/rB:;;s1s3;s3;s3;s2s4;s5;s7s8;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="120">0.000000 3.477995 0.000000 3.112150 4.154616 0.000000 2.151875 2.831782 1.426485 0.000000 4.439036 4.616545 1.420033 2.438304 0.000000 3.352572 5.409887 1.515656 2.579762 2.538110 0.000000 3.117127 1.816810 2.462464 1.415188 2.800695 3.869138 0.000000 4.980035 4.079720 2.471524 2.828184 1.410156 3.847834 2.430222 0.000000 4.454602 2.758756 2.861843 2.461743 2.442331 4.376996 1.410434 1.409145 0.000000 5.278824 5.712019 2.167000 3.427858 1.095564 2.713362 3.896257 2.175002 3.434339 0.000000 3.199049 5.614025 2.177375 2.907787 3.277990 1.105720 4.239218 4.505254 4.899179 3.488848 0.000000 3.198817 5.613911 2.177380 2.907685 3.278101 1.105714 4.239157 4.505343 4.899196 3.489023 1.772574 0.000000 4.454944 6.293537 2.165608 3.482297 2.613756 1.102721 4.627968 4.023118 4.856248 2.320194 1.791096 1.791100 0.000000 6.074763 4.928323 3.460467 3.922911 2.178690 4.716475 3.422884 1.094729 2.169768 2.509880 5.400469 5.400594 4.694438 0.000000 5.283781 2.851727 3.955304 3.445456 3.442396 5.470575 2.169398 2.187993 1.093610 4.350128 5.972132 5.972149 5.930687 2.519608 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H6ClI</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="I"
                                 id="a1"
                                 x3="-1.681281"
                                 y3="-0.092521"
                                 z3="0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.525896"
                                 y3="2.595381"
                                 z3="-0.000044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="1.083319"
                                 y3="-1.521671"
                                 z3="-0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.465821"
                                 y3="-0.235764"
                                 z3="-0.000022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.502284"
                                 y3="-1.576714"
                                 z3="-0.000018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.283433"
                                 y3="-2.80907"
                                 z3="0.000001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.261863"
                                 y3="0.934311"
                                 z3="-0.000035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.288858"
                                 y3="-0.406311"
                                 z3="-0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="2.670329"
                                 y3="0.859829"
                                 z3="-0.000042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="2.985342"
                                 y3="-2.560032"
                                 z3="-0.000009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="-0.37433"
                                 y3="-2.87464"
                                 z3="0.886378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="-0.374575"
                                 y3="-2.874526"
                                 z3="-0.886196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="0.955282"
                                 y3="-3.683491"
                                 z3="-0.000141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.381474"
                                 y3="-0.474292"
                                 z3="-0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="3.259009"
                                 y3="1.781478"
                                 z3="-0.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 6 Cl 1 I 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">246.43236999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H6ClI/c1-5-3-2-4-6(8)7(5)9/h2-4H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:6,8,5,9,3,7,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3/rA:15IClC3C3C3CC3C3C3HHHHHH/rB:;;s1s3;s3;s3;s2s4;s5;s7s8;s5;s6;s6;s6;s8;s9;/rC:;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1183843 0.6924958 0.4288287</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= 2415 NPrTT= 11667 LenC2= 2324 LenP2D= 8285.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 5 Len= 102</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 111 RedAO= T EigKep= 7.62D-04 NBF= 111</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 111 1.00D-06 EigRej= -1.00D+00 NBFU= 111</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="8">Defaulting to unpruned grid for atomic number 53.</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= 110 110 110 110 110 MxSgAt= 15 MxSgA2= 15.</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">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">-741.212210096580</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.230166674611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017956578031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.348322099666</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118155425055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.343916068549</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.004406031117</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.362453048158</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018536979609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.365560205804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003107157646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.365596978494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036772690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.365617016864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020038370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.365618154435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001137571</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.365618319928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000165492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.365618327376</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007448</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.365618327936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.365618327969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.365618327978</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-741.365618327970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-741.365618328</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.306299023974e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.624291259988e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">7.106668164522e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=20319624.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       57055 IEndB=       57055 NGot=   402653184 MDV=   383273694</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   383273694 LenY=   383260932</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=   6216 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="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    15.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     16 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=111111111111111</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= 402652919 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</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=20308526.</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= 6216 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="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Defaulting to unpruned grid for atomic number 53.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">48 vectors produced by pass 0 Test12= 5.62D-15 2.08D-09 XBig12= 2.94D+02 9.74D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 48 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 1 Test12= 5.62D-15 2.08D-09 XBig12= 4.56D+01 1.43D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 2 Test12= 5.62D-15 2.08D-09 XBig12= 4.71D-01 1.49D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">45 vectors produced by pass 3 Test12= 5.62D-15 2.08D-09 XBig12= 2.67D-04 2.37D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">35 vectors produced by pass 4 Test12= 5.62D-15 2.08D-09 XBig12= 9.93D-08 3.74D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">5 vectors produced by pass 5 Test12= 5.62D-15 2.08D-09 XBig12= 1.05D-11 4.39D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 5.62D-15 2.08D-09 XBig12= 1.29D-15 5.70D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.23D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 225 with 48 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 102.23 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">146.428 -6.419 119.382 -0.001 0.000 40.876</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">280.599 -18.022 224.174 -0.003 -0.002 59.119</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">PT333.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-12T15:19:33.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="36">-100.71063 -9.98151 -9.96826 -9.94429 -9.92924 -9.92671 -9.92340 -9.90501 -9.18968 -7.01565 -7.00171 -7.00112 -0.82330 -0.77502 -0.72200 -0.69123 -0.64428 -0.63130 -0.54981 -0.54512 -0.46556 -0.44475 -0.41240 -0.39031 -0.38876 -0.37852 -0.35501 -0.35215 -0.33272 -0.31699 -0.29399 -0.28025 -0.26848 -0.23324 -0.22968 -0.22037</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="75">-0.07993 -0.05895 -0.05496 -0.00898 0.03751 0.04477 0.04836 0.07509 0.10456 0.11196 0.12386 0.13962 0.15280 0.16083 0.16838 0.19506 0.22020 0.23849 0.25098 0.25146 0.27665 0.27725 0.32213 0.33626 0.33870 0.35467 0.35601 0.37282 0.38288 0.39019 0.39437 0.40330 0.42007 0.42843 0.46683 0.49045 0.49825 0.52131 0.55563 0.59845 0.60347 0.65640 0.66531 0.68704 0.71996 0.75625 0.76308 0.86292 0.89153 0.90277 0.91522 0.95544 1.01000 1.05303 1.05924 1.10487 1.12269 1.14931 1.19743 1.23314 1.29002 1.42604 5.87130 5.90299 5.91488 8.81444 13.26534 22.25299 22.51921 22.53471 22.61137 22.64373 22.65523 22.76505 217.72902</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="15">I Cl C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="15">0.130841 -0.021337 0.545744 -0.452695 -0.416963 -0.820955 -0.025477 -0.204674 -0.219664 0.241085 0.256301 0.256299 0.230557 0.237181 0.263756</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="9">1 2 3 4 5 6 7 8 9</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="9">I Cl C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="9">0.130841 -0.021337 0.545744 -0.452695 -0.175878 -0.077797 -0.025477 0.032507 0.044092</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">7.26105593e-01 -8.92607076e-01 1.53001264e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.46427820e+02 -6.41898535e+00 1.19381664e+02 -1.11937761e-03 -1.58769667e-04 4.08763401e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-7.3534 0.0014 0.0016 0.0020 8.0376 10.9969 77.5660 148.2300 157.6500</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="39">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="39">77.5605 148.2298 157.6451 203.8568 204.4132 231.6138 297.9027 393.7916 439.4046 494.9219 518.7203 528.5488 691.3989 699.3866 778.8539 834.3593 891.8608 974.1024 985.2854 1007.0240 1047.0386 1092.5380 1147.5299 1184.8031 1253.0498 1348.9332 1393.1070 1401.9802 1433.7779 1461.0327 1471.1720 1560.3808 1587.4784 2982.4200 3061.6797 3094.1419 3135.4221 3155.6041 3176.1716</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="39">5.0169 23.9425 1.0666 3.7777 6.5820 3.7754 5.6065 6.9766 3.9668 3.9073 3.8804 5.5725 7.7201 3.5317 1.2932 5.3127 1.3331 1.3398 3.5313 1.8914 1.5349 1.9585 1.8519 1.3378 2.0462 8.6865 2.5748 1.2530 2.3958 1.0443 1.1159 5.8032 6.8507 1.0370 1.0971 1.0995 1.0876 1.0925 1.0988</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="39">0.0178 0.3099 0.0156 0.0925 0.1620 0.1193 0.2932 0.6374 0.4512 0.5639 0.6152 0.9172 2.1743 1.0178 0.4622 2.1791 0.6247 0.7490 2.0198 1.1301 0.9914 1.3774 1.4368 1.1064 1.8930 9.3128 2.9442 1.4510 2.9018 1.3134 1.4229 8.3248 10.1718 5.4346 6.0593 6.2017 6.2995 6.4097 6.5311</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="39">0.0378 0.4663 0.7195 0.1860 0.4840 9.5427 0.5741 6.5622 0.4469 0.3076 0.0335 7.0725 22.4504 5.2553 65.3202 24.7319 0.1366 0.2402 19.4280 39.7758 10.4265 4.7572 14.0210 10.4069 0.7127 1.4343 23.7084 21.2829 26.1007 14.5568 35.4662 13.7625 14.5532 16.9923 11.0416 20.2941 6.4700 12.7503 9.0857</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="15">53 17 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="1755">0.00 0.00 0.06 0.00 0.00 -0.19 0.00 0.00 -0.11 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 -0.34 0.00 0.00 0.01 0.00 0.00 0.23 0.00 0.00 0.18 0.00 0.00 0.03 -0.04 -0.14 -0.38 0.04 0.14 -0.38 0.00 0.00 -0.45 0.00 0.00 0.38 0.00 0.00 0.25 0.12 0.20 0.00 -0.51 -0.39 0.00 0.08 -0.19 0.00 0.03 -0.23 0.00 0.09 -0.07 0.00 0.15 -0.24 0.00 -0.07 -0.17 0.00 0.00 0.00 0.00 -0.08 -0.03 0.00 0.18 -0.02 0.00 0.15 -0.26 0.00 0.15 -0.26 0.00 0.18 -0.21 0.00 0.00 0.07 0.00 -0.14 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 -0.06 0.45 -0.21 0.36 -0.45 0.21 0.36 0.00 0.00 -0.49 0.00 0.00 0.02 0.00 0.00 0.07 0.00 0.00 0.01 0.00 0.00 0.09 0.00 0.00 0.02 0.00 0.00 -0.13 0.00 0.00 0.28 0.00 0.00 -0.10 0.00 0.00 -0.21 0.00 0.00 0.08 0.00 0.00 -0.26 0.00 0.00 0.55 0.13 -0.19 -0.02 -0.13 0.19 -0.02 0.00 0.00 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                             dictRef="cc:moi.eigenvectors"
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               <property>
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