<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000232576</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-2.76278"
                        y3="-0.85695"
                        z3="-0.57636"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.21034"
                        y3="1.12353"
                        z3="-1.91401"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-2.67557"
                        y3="1.81218"
                        z3="0.4338"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.23048"
                        y3="-0.74109"
                        z3="-0.20727"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.17256"
                        y3="1.37062"
                        z3="0.78611"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.75594"
                        y3="-1.93281"
                        z3="0.47872"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.61458"
                        y3="1.45377"
                        z3="0.52439"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.5285"
                        y3="0.16778"
                        z3="0.55533"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.38946"
                        y3="-2.94048"
                        z3="0.63038"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.85776"
                        y3="1.57395"
                        z3="-0.98311"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.85719"
                        y3="-2.37159"
                        z3="-0.47325"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.97783"
                        y3="2.69845"
                        z3="1.32407"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.73258"
                        y3="0.55855"
                        z3="-0.35125"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.04993"
                        y3="-4.19335"
                        z3="1.37746"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.3355"
                        y3="1.74186"
                        z3="-1.31542"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.15976"
                        y3="-1.61705"
                        z3="1.46407"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.08535"
                        y3="0.5386"
                        z3="0.94004"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.86358"
                        y3="-0.21977"
                        z3="1.54073"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.24117"
                        y3="-2.46709"
                        z3="1.15905"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.78935"
                        y3="-3.20225"
                        z3="-0.37148"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.45797"
                        y3="0.66237"
                        z3="-1.48164"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.26767"
                        y3="2.41795"
                        z3="-1.39172"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.45507"
                        y3="-2.57913"
                        z3="-1.47551"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.61141"
                        y3="-1.58337"
                        z3="-0.59822"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.35824"
                        y3="-3.27786"
                        z3="-0.11688"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.47066"
                        y3="3.58772"
                        z3="0.92504"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.66008"
                        y3="2.60231"
                        z3="2.37005"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.05605"
                        y3="2.88425"
                        z3="1.30371"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.44933"
                        y3="-3.96054"
                        z3="2.37127"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.82281"
                        y3="-4.74519"
                        z3="0.82909"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.79488"
                        y3="-4.87945"
                        z3="1.51967"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.94349"
                        y3="0.93206"
                        z3="-0.89763"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.73374"
                        y3="2.68935"
                        z3="-0.93395"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.49141"
                        y3="1.74027"
                        z3="-2.40136"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
               </bondArray>
               <formula concise="C10H19Cl3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.46479999999985</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/C10H19Cl3O2/c1-5-7(3)14-9(10(11,12)13)15-8(4)6-2/h7-9H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,11,12,9,10,6,7,8,13,1,2,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(11,12,13)(14,15)/rA:34ClClClOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4s5;s6;s7;s6;s7;s1s2s3s8;s9;s10;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;/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-2427.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=000232576.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000232576</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">13 13 13 6 8 7 8 9 11 16 10 12 17 13 18 14 19 20 15 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.7651 1.7419 1.7542 1.472 1.4084 1.4679 1.4112 1.5331 1.5204 1.1107 1.5317 1.5234 1.1099 1.557 1.1106 1.5234 1.1086 1.11 1.5239 1.1133 1.1079 1.0997 1.0981 1.0952 1.0987 1.0974 1.0943 1.0961 1.0966 1.0976 1.0954 1.0963 1.0971</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">6 7 4 4 4 9 9 11 5 5 5 10 10 12 4 4 4 5 5 13 6 6 6 14 14 19 7 7 7 15 15 21 6 6 6 23 23 24 7 7 7 26 26 27 1 1 1 2 2 3 9 9 9 29 29 30 10 10 10 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">8 8 9 11 16 11 16 16 10 12 17 12 17 17 5 13 18 13 18 18 14 19 20 19 20 20 15 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 2 3 8 3 8 8 29 30 31 30 31 31 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">117.546 120.4729 108.1511 101.5609 108.2429 114.4191 111.761 111.9728 109.6261 100.7738 107.649 114.4992 111.4641 112.0842 111.7686 105.2729 114.6962 105.3949 107.5904 111.7686 111.9357 109.9071 109.5646 109.8101 110.6446 104.7347 112.1611 108.6314 109.7667 109.9255 110.6162 105.5068 111.1171 111.1992 111.4983 106.4337 107.9208 108.469 111.1358 111.0832 111.3409 106.4631 108.0969 108.5358 108.7038 108.4467 108.9254 109.3226 111.8343 109.5415 112.0279 111.8327 110.8312 107.6656 107.2039 107.0201 111.9368 111.8141 110.7012 107.7332 107.3122 107.1011</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="75">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">8 8 8 6 6 6 8 8 8 7 7 7 4 4 4 11 11 11 16 16 16 4 4 4 9 9 9 16 16 16 5 5 5 12 12 12 17 17 17 5 5 5 10 10 10 17 17 17 4 4 4 5 5 5 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">6 6 6 8 8 8 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">9 11 16 5 13 18 10 12 17 4 13 18 14 19 20 14 19 20 14 19 20 23 24 25 23 24 25 23 24 25 15 21 22 15 21 22 15 21 22 26 27 28 26 27 28 26 27 28 1 2 3 1 2 3 1 2 3 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">77.9359 -161.3251 -43.3198 108.7723 -137.3138 -14.0352 76.788 -162.1468 -44.6202 -13.762 -127.6003 113.0049 -177.9813 -55.6771 58.8915 69.656 -168.0399 -53.4713 -58.9304 63.3737 177.9423 -58.7089 59.6555 -179.1489 57.5283 175.8927 -62.9117 -173.9921 -55.6276 65.5679 176.8416 -61.4461 53.4494 64.4705 -173.8171 -58.9217 -64.075 57.6374 172.5328 -63.4022 54.9361 176.0282 54.1433 172.4816 -66.4264 -177.6238 -59.2855 61.8065 66.9382 -53.2324 -174.5952 -174.772 65.0574 -56.3054 -58.1897 -178.3603 60.277 57.4799 -63.5007 177.1709 -64.8796 174.1398 54.8114 179.9942 59.0136 -60.3148 55.5334 -65.4565 175.2125 -65.4356 173.5744 54.2434 178.4473 57.4574 -61.8736</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">180</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">204</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">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 9870 NPrTT= 46729 LenC2= 8916 LenP2D= 27487.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 212 RedAO= T EigKep= 3.82D-03 NBF= 212</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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 13 out of a maximum of 180</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="96">0.00074 0.00251 0.00369 0.00378 0.00456 0.00464 0.00484 0.00497 0.00752 0.01317 0.02311 0.03543 0.03563 0.04152 0.04356 0.04834 0.04856 0.04966 0.05190 0.05435 0.05468 0.05617 0.05624 0.05636 0.05668 0.05711 0.05734 0.06482 0.07442 0.07838 0.08281 0.08321 0.08448 0.08990 0.09303 0.10159 0.12240 0.12280 0.15070 0.15788 0.15992 0.16000 0.16000 0.16001 0.16003 0.16007 0.16015 0.16051 0.16121 0.16254 0.16601 0.18343 0.19355 0.19709 0.19877 0.21806 0.21923 0.22429 0.23507 0.25954 0.27137 0.27930 0.28890 0.29204 0.29333 0.29749 0.30004 0.30404 0.30509 0.30748 0.31556 0.32065 0.32449 0.32544 0.32637 0.32750 0.32832 0.33105 0.33700 0.33750 0.33910 0.33954 0.33965 0.34016 0.34071 0.34087 0.34154 0.34220 0.34237 0.34386 0.34525 0.36919 0.37154 0.39186 0.46004 0.59380</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.86729565D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00293124 0.00001265 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000246 0.00000015 0.00000015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="170">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="170">3.54044 3.49126 3.51541 2.84858 2.70804 2.83317 2.74661 2.91324 2.89474 2.10303 2.91568 2.89954 2.09602 2.96005 2.10401 2.92090 2.09205 2.09038 2.92096 2.08633 2.09144 2.08663 2.08579 2.08568 2.08665 2.08510 2.08659 2.09193 2.08727 2.08710 2.09377 2.08805 2.08789 2.02473 2.08641 1.92897 1.82450 1.88582 1.99004 1.90756 1.92323 1.92689 1.81500 1.90612 1.99236 1.90388 1.91697 2.00042 1.90083 1.94183 1.86010 1.89577 1.85792 1.96924 1.90417 1.89473 1.90591 1.93023 1.85599 1.97249 1.88654 1.89369 1.91331 1.92602 1.86848 1.92187 1.93288 1.93221 1.88804 1.89562 1.89211 1.92277 1.92999 1.93139 1.88850 1.89612 1.89406 1.90301 1.87631 1.90789 1.91014 1.95467 1.91015 1.94386 1.95346 1.92721 1.88321 1.87662 1.87632 1.94163 1.95754 1.92739 1.88195 1.87493 1.87708 1.42995 -2.70475 -0.65647 1.78728 -2.41456 -0.37198 1.50651 -2.63234 -0.58677 -0.28872 -2.39272 1.89493 -3.08114 -0.95951 1.05616 1.15299 -3.00857 -0.99290 -1.00789 1.11374 3.12940 -1.09725 0.99019 3.08946 1.01112 3.09857 -1.08535 -3.11966 -1.03221 1.06706 -3.11120 -0.99046 1.03002 1.13496 -3.02748 -1.00700 -1.01657 1.10418 3.12466 -1.07692 1.00984 3.10912 1.02382 3.11058 -1.07332 -3.11494 -1.02818 1.07110 1.11726 -0.99370 -3.11520 -2.99912 1.17311 -0.94839 -0.97802 -3.08898 1.07270 0.96222 -1.14764 3.04594 -1.15842 3.01491 0.92530 3.08820 0.97834 -1.11126 0.96156 -1.14796 3.04184 -1.14401 3.02965 0.93627 3.08541 0.97589 -1.11750</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="170">-0.00006 -0.00001 0.00004 -0.00004 0.00005 -0.00001 -0.00016 0.00000 -0.00002 -0.00002 0.00001 -0.00006 0.00001 -0.00015 0.00001 0.00006 0.00000 -0.00001 0.00003 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00004 -0.00004 0.00000 0.00005 -0.00001 0.00004 -0.00004 0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="170">-0.00015 0.00014 0.00026 -0.00015 0.00007 0.00002 -0.00047 -0.00009 0.00012 -0.00001 0.00001 -0.00009 -0.00004 -0.00018 0.00007 0.00016 -0.00001 -0.00003 0.00007 0.00002 -0.00006 -0.00004 0.00001 -0.00001 -0.00005 0.00000 0.00005 -0.00003 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00046 -0.00011 0.00038 -0.00026 0.00002 0.00001 -0.00021 0.00007 -0.00077 0.00048 0.00003 0.00018 0.00006 0.00003 -0.00025 -0.00015 -0.00017 -0.00031 0.00056 0.00036 -0.00025 0.00019 0.00024 -0.00012 -0.00001 -0.00004 0.00006 -0.00013 0.00001 0.00008 0.00001 -0.00004 -0.00021 -0.00007 0.00027 -0.00003 0.00002 0.00003 0.00016 0.00003 -0.00007 -0.00002 -0.00006 -0.00003 0.00008 0.00012 0.00000 -0.00004 -0.00025 0.00011 -0.00008 0.00005 0.00008 -0.00001 0.00003 -0.00007 -0.00002 -0.00007 0.00014 -0.00001 -0.00001 -0.00004 -0.00164 -0.00158 -0.00162 0.00185 0.00118 0.00143 0.00281 0.00290 0.00320 -0.00389 -0.00332 -0.00385 0.00125 0.00107 0.00125 0.00131 0.00113 0.00131 0.00136 0.00119 0.00137 0.00079 0.00056 0.00073 0.00108 0.00086 0.00102 0.00087 0.00065 0.00082 0.00065 0.00070 0.00059 0.00046 0.00051 0.00040 0.00025 0.00030 0.00019 -0.00062 -0.00053 -0.00060 -0.00115 -0.00106 -0.00112 -0.00092 -0.00083 -0.00090 -0.00027 -0.00021 -0.00006 -0.00086 -0.00080 -0.00065 -0.00019 -0.00014 0.00001 0.00042 0.00045 0.00046 0.00042 0.00045 0.00046 0.00054 0.00058 0.00058 0.00105 0.00112 0.00112 0.00112 0.00120 0.00119 0.00111 0.00119 0.00119</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="170">-0.00020 -0.00007 0.00000 -0.00005 0.00023 -0.00001 -0.00014 0.00005 -0.00012 0.00000 -0.00001 -0.00011 0.00001 -0.00032 0.00002 0.00004 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00014 0.00006 -0.00006 0.00021 -0.00007 -0.00008 -0.00003 -0.00029 0.00021 0.00004 0.00002 -0.00003 0.00005 -0.00012 -0.00008 -0.00014 -0.00025 0.00025 0.00038 -0.00004 -0.00003 0.00004 0.00009 -0.00006 0.00000 -0.00004 -0.00007 -0.00006 0.00012 0.00001 0.00004 -0.00008 0.00009 -0.00004 -0.00002 0.00001 0.00004 0.00005 0.00005 0.00005 -0.00003 -0.00007 -0.00005 0.00002 -0.00003 0.00014 -0.00001 -0.00016 0.00005 -0.00004 -0.00008 0.00005 0.00003 0.00002 0.00002 -0.00002 -0.00003 0.00001 0.00001 0.00002 0.00002 0.00144 0.00135 0.00137 0.00064 0.00019 0.00051 0.00095 0.00094 0.00113 -0.00246 -0.00211 -0.00254 -0.00014 -0.00007 -0.00006 -0.00005 0.00002 0.00003 0.00011 0.00017 0.00018 0.00080 0.00079 0.00087 0.00079 0.00078 0.00086 0.00061 0.00060 0.00068 -0.00003 0.00005 0.00003 -0.00011 -0.00003 -0.00006 -0.00017 -0.00008 -0.00011 0.00032 0.00034 0.00034 0.00012 0.00014 0.00014 0.00014 0.00016 0.00015 0.00047 0.00045 0.00053 0.00012 0.00011 0.00019 0.00047 0.00045 0.00054 -0.00038 -0.00034 -0.00035 -0.00038 -0.00034 -0.00034 -0.00040 -0.00036 -0.00036 0.00018 0.00020 0.00020 0.00020 0.00023 0.00022 0.00008 0.00010 0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="170">-0.00035 0.00008 0.00027 -0.00020 0.00030 0.00001 -0.00061 -0.00004 0.00000 -0.00001 0.00001 -0.00020 -0.00003 -0.00050 0.00009 0.00020 -0.00002 -0.00004 0.00005 0.00004 -0.00007 -0.00004 0.00000 -0.00002 -0.00006 0.00000 0.00008 -0.00004 -0.00004 -0.00002 -0.00003 0.00001 -0.00003 0.00044 -0.00025 0.00043 -0.00032 0.00022 -0.00006 -0.00028 0.00004 -0.00106 0.00069 0.00007 0.00020 0.00003 0.00008 -0.00037 -0.00023 -0.00031 -0.00056 0.00081 0.00074 -0.00029 0.00016 0.00028 -0.00002 -0.00007 -0.00004 0.00002 -0.00020 -0.00005 0.00021 0.00001 0.00000 -0.00028 0.00001 0.00023 -0.00005 0.00002 0.00007 0.00021 0.00007 -0.00003 -0.00006 -0.00013 -0.00008 0.00010 0.00008 0.00014 -0.00005 -0.00040 0.00015 -0.00012 -0.00003 0.00013 0.00003 0.00005 -0.00005 -0.00004 -0.00010 0.00015 0.00000 0.00001 -0.00002 -0.00020 -0.00023 -0.00025 0.00249 0.00137 0.00195 0.00375 0.00384 0.00432 -0.00636 -0.00544 -0.00640 0.00111 0.00100 0.00119 0.00126 0.00115 0.00134 0.00147 0.00136 0.00155 0.00159 0.00135 0.00159 0.00187 0.00163 0.00188 0.00149 0.00125 0.00149 0.00062 0.00076 0.00062 0.00034 0.00048 0.00035 0.00008 0.00022 0.00008 -0.00030 -0.00019 -0.00026 -0.00102 -0.00092 -0.00099 -0.00078 -0.00068 -0.00075 0.00020 0.00024 0.00047 -0.00074 -0.00069 -0.00046 0.00027 0.00032 0.00055 0.00004 0.00011 0.00011 0.00004 0.00011 0.00011 0.00015 0.00022 0.00022 0.00123 0.00133 0.00132 0.00133 0.00142 0.00141 0.00120 0.00129 0.00128</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="170">3.54009 3.49134 3.51568 2.84838 2.70835 2.83317 2.74600 2.91319 2.89475 2.10302 2.91568 2.89934 2.09600 2.95956 2.10410 2.92111 2.09204 2.09034 2.92102 2.08637 2.09137 2.08659 2.08579 2.08566 2.08659 2.08510 2.08667 2.09189 2.08723 2.08709 2.09374 2.08805 2.08786 2.02518 2.08617 1.92941 1.82418 1.88604 1.98999 1.90728 1.92327 1.92583 1.81569 1.90620 1.99256 1.90391 1.91705 2.00004 1.90059 1.94152 1.85955 1.89657 1.85866 1.96896 1.90433 1.89501 1.90589 1.93015 1.85595 1.97251 1.88634 1.89363 1.91352 1.92604 1.86848 1.92159 1.93289 1.93245 1.88798 1.89564 1.89217 1.92298 1.93006 1.93137 1.88844 1.89599 1.89398 1.90311 1.87639 1.90804 1.91009 1.95426 1.91030 1.94374 1.95342 1.92734 1.88324 1.87668 1.87627 1.94159 1.95744 1.92754 1.88196 1.87494 1.87706 1.42974 -2.70498 -0.65671 1.78977 -2.41319 -0.37003 1.51027 -2.62850 -0.58245 -0.29507 -2.39816 1.88854 -3.08003 -0.95851 1.05735 1.15425 -3.00742 -0.99156 -1.00642 1.11510 3.13095 -1.09567 0.99154 3.09105 1.01300 3.10020 -1.08347 -3.11817 -1.03097 1.06855 -3.11058 -0.98970 1.03065 1.13530 -3.02700 -1.00665 -1.01649 1.10439 3.12474 -1.07722 1.00965 3.10886 1.02280 3.10967 -1.07431 -3.11572 -1.02885 1.07036 1.11746 -0.99345 -3.11473 -2.99985 1.17242 -0.94886 -0.97775 -3.08866 1.07325 0.96225 -1.14753 3.04605 -1.15838 3.01502 0.92541 3.08835 0.97856 -1.11104 0.96280 -1.14663 3.04316 -1.14268 3.03108 0.93768 3.08661 0.97718 -1.11622</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">0.000164 0.000025 0.009928 0.002929</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.984604e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="33">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 2 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">13 13 13 6 8 7 8 9 11 16 10 12 17 13 18 14 19 20 15 21 22 23 24 25 26 27 28 29 30 31 32 33 34</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.8735 1.8475 1.8603 1.5074 1.433 1.4992 1.4534 1.5416 1.5318 1.1129 1.5429 1.5344 1.1092 1.5664 1.1134 1.5457 1.1071 1.1062 1.5457 1.104 1.1067 1.1042 1.1038 1.1037 1.1042 1.1034 1.1042 1.107 1.1045 1.1044 1.108 1.1049 1.1049</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-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 =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">6 7 4 4 4 9 9 11 5 5 5 10 10 12 4 4 4 5 5 13 6 6 6 14 14 19 7 7 7 15 15 21 6 6 6 23 23 24 7 7 7 26 26 27 1 1 1 2 2 3 9 9 9 29 29 30 10 10 10 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="62">8 8 9 11 16 11 16 16 10 12 17 12 17 17 5 13 18 13 18 18 14 19 20 19 20 20 15 21 22 21 22 22 23 24 25 24 25 25 26 27 28 27 28 28 2 3 8 3 8 8 29 30 31 30 31 31 32 33 34 33 34 34</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="62">116.0088 119.5427 110.5221 104.5363 108.0495 114.021 109.2952 110.193 110.4024 103.9919 109.2128 114.1538 109.0843 109.8344 114.6155 108.9093 111.2584 106.5761 108.6193 106.4509 112.8293 109.1007 108.5599 109.2007 110.5938 106.3403 113.0154 108.0906 108.5002 109.6247 110.353 107.0562 110.1152 110.7456 110.7077 108.1764 108.6111 108.4097 110.1665 110.5801 110.6606 108.2032 108.6394 108.5215 109.0346 107.5048 109.3141 109.4431 111.9941 109.4433 111.3752 111.9247 110.4212 107.9 107.5225 107.5054 111.2473 112.159 110.4315 107.8281 107.4256 107.5486</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">8 8 8 6 6 6 8 8 8 7 7 7 4 4 4 11 11 11 16 16 16 4 4 4 9 9 9 16 16 16 5 5 5 12 12 12 17 17 17 5 5 5 10 10 10 17 17 17 4 4 4 5 5 5 18 18 18 6 6 6 19 19 19 20 20 20 7 7 7 21 21 21 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">6 6 6 8 8 8 7 7 7 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="74">9 11 16 5 13 18 10 12 17 4 13 18 14 19 20 14 19 20 14 19 20 23 24 25 23 24 25 23 24 25 15 21 22 15 21 22 15 21 22 26 27 28 26 27 28 26 27 28 1 2 3 1 2 3 1 2 3 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="74">81.9299 -154.971 -37.6128 102.4037 -138.344 -21.3128 86.3168 -150.8221 -33.6195 -16.5424 -137.0929 108.5717 -176.5363 -54.9759 60.5132 66.0613 -172.3782 -56.8891 -57.748 63.8124 179.3015 -62.8681 56.7337 177.013 57.933 177.5348 -62.1859 -178.7432 -59.1415 61.1378 -178.2589 -56.749 59.016 65.0283 -173.4617 -57.6968 -58.2452 63.2647 179.0297 -61.7031 57.8596 178.1395 58.6606 178.2233 -61.4968 -178.4729 -58.9102 61.3697 64.0143 -56.9345 -178.4877 -171.8369 67.2143 -54.3389 -56.0366 -176.9854 61.4614 55.1311 -65.7548 174.5195 -66.3727 172.7414 53.0157 176.9409 56.0549 -63.6708 55.0934 -65.7731 174.2845 -65.547 173.5864 53.6441 176.7811 55.9145</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-2.762784"
                                 y3="-0.856954"
                                 z3="-0.576356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.210335"
                                 y3="1.123528"
                                 z3="-1.914011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-2.675573"
                                 y3="1.812176"
                                 z3="0.433803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.230477"
                                 y3="-0.741086"
                                 z3="-0.207269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.172561"
                                 y3="1.370618"
                                 z3="0.786111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.755936"
                                 y3="-1.93281"
                                 z3="0.478724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.614579"
                                 y3="1.453772"
                                 z3="0.524387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.528503"
                                 y3="0.167783"
                                 z3="0.555329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.389464"
                                 y3="-2.940479"
                                 z3="0.630376">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.857758"
                                 y3="1.573949"
                                 z3="-0.983109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.857186"
                                 y3="-2.371592"
                                 z3="-0.473246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.97783"
                                 y3="2.698447"
                                 z3="1.324065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.732576"
                                 y3="0.558548"
                                 z3="-0.35125">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.049934"
                                 y3="-4.19335"
                                 z3="1.377458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.335501"
                                 y3="1.741855"
                                 z3="-1.31542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.159762"
                                 y3="-1.617051"
                                 z3="1.464068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.085352"
                                 y3="0.538602"
                                 z3="0.940036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.863584"
                                 y3="-0.219772"
                                 z3="1.540726">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.241168"
                                 y3="-2.467091"
                                 z3="1.159046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.789347"
                                 y3="-3.202246"
                                 z3="-0.371483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.457973"
                                 y3="0.662374"
                                 z3="-1.481643">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.267672"
                                 y3="2.417949"
                                 z3="-1.391722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.455067"
                                 y3="-2.579127"
                                 z3="-1.475508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.611411"
                                 y3="-1.583371"
                                 z3="-0.598218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.358244"
                                 y3="-3.277857"
                                 z3="-0.116882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.470663"
                                 y3="3.58772"
                                 z3="0.925042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.660079"
                                 y3="2.60231"
                                 z3="2.370049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.056048"
                                 y3="2.884254"
                                 z3="1.303711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.449334"
                                 y3="-3.960544"
                                 z3="2.371265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.822813"
                                 y3="-4.745186"
                                 z3="0.829093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.794881"
                                 y3="-4.879448"
                                 z3="1.519666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.943487"
                                 y3="0.932061"
                                 z3="-0.89763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.733738"
                                 y3="2.689351"
                                 z3="-0.933951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.491408"
                                 y3="1.740267"
                                 z3="-2.401356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                        </bondArray>
                        <formula concise="C10H19Cl3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.46479999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H19Cl3O2/c1-5-7(3)14-9(10(11,12)13)15-8(4)6-2/h7-9H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,11,12,9,10,6,7,8,13,1,2,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(11,12,13)(14,15)/rA:34ClClClOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4s5;s6;s7;s6;s7;s1s2s3s8;s9;s10;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 2.849865 0.000000 2.855220 2.851910 0.000000 3.018155 2.909586 3.921128 0.000000 3.928695 3.043701 2.903612 2.334406 0.000000 3.827800 4.351161 5.079586 1.472039 3.368598 0.000000 5.070739 3.746330 4.306050 2.696008 1.467934 3.494036 0.000000 2.706069 2.734224 2.707158 1.408421 1.411228 2.463360 2.499505 0.000000 3.380817 4.864554 5.277562 2.433784 4.350366 1.533081 4.830824 3.112275 0.000000 5.236807 3.237692 4.755574 2.934171 2.451810 3.955797 1.531706 3.168333 5.294658 0.000000 4.863012 4.868404 6.234786 2.318507 4.292794 1.520371 3.960750 3.632892 2.566915 3.978348 0.000000 6.223014 4.809356 4.819979 4.150737 2.304674 4.863761 1.523369 3.643751 6.154898 2.569429 5.380537 0.000000 1.765120 1.741884 1.754176 2.358677 2.362752 3.617791 3.573739 1.557040 3.874368 3.784281 4.635407 4.599235 0.000000 4.781246 6.378968 6.662223 3.802904 5.596648 2.533022 5.921641 4.475485 1.523446 6.488624 3.163869 7.156570 5.361558 0.000000 6.670015 4.626582 6.260810 4.127247 3.815552 4.834901 2.535637 4.572519 6.291720 1.523925 4.451418 3.118528 5.292943 7.298849 0.000000 4.486362 4.953741 5.246984 2.103391 3.218751 1.110712 3.243426 2.619480 2.201501 4.081465 2.192925 4.394583 4.048979 2.806517 4.872540 0.000000 5.267964 4.398781 4.954258 2.528729 2.091581 2.843947 1.109922 2.667910 4.280725 2.195957 3.243248 2.196354 4.030433 5.169684 2.845658 2.403782 0.000000 2.914618 3.722889 2.938945 2.127022 2.042641 2.585574 3.158320 1.110624 2.907881 4.122242 4.011110 4.078796 2.222724 4.080502 5.444067 2.460121 3.103576 0.000000 2.814156 4.726222 4.571173 2.647952 4.106790 2.176400 4.891958 2.795519 1.108597 5.524688 3.503326 6.088675 3.417158 2.166707 6.692093 2.565165 4.488640 2.310561 0.000000 3.071941 4.611827 5.417634 2.669141 4.814185 2.173067 5.316009 3.504870 1.110022 5.494842 2.775694 6.734265 3.877327 2.178411 6.507651 3.111449 4.896725 3.543615 1.757019 0.000000 4.576319 2.742166 4.698636 2.258423 2.701222 3.327292 2.162173 2.887899 4.566640 1.113253 3.221985 3.505402 3.386469 5.808191 2.172101 3.736565 2.504686 3.911844 4.904299 4.606321 0.000000 5.256842 2.844087 4.387332 3.529618 2.653135 4.763354 2.172891 3.475701 5.962192 1.107927 4.912314 2.821082 3.679870 7.270524 2.176888 4.944533 3.104455 4.483199 6.055106 6.071145 1.768147 0.000000 4.643772 4.583264 6.323859 2.546850 4.728660 2.173829 4.504364 3.950236 2.822697 4.201507 1.099682 5.996972 4.611944 3.566445 4.715140 3.107073 3.994039 4.476647 3.771354 2.577701 3.241508 5.001290 0.000000 5.423111 4.864602 6.367653 2.555608 4.073132 2.173637 3.387942 3.775748 3.515172 3.268762 1.098074 4.736091 4.849643 4.156495 3.477904 2.522190 2.673150 4.302334 4.325656 3.773237 2.674739 4.294863 1.760199 0.000000 5.683029 5.944461 7.179903 3.312215 5.215451 2.175153 4.832450 4.545064 2.867424 4.953873 1.095158 6.159322 5.613176 2.898185 5.252526 2.587284 3.969497 4.741279 3.903985 3.158776 4.265968 5.937741 1.774772 1.779624 0.000000 6.319129 4.617382 4.537086 4.643140 2.572919 5.584468 2.175999 3.978608 6.794430 2.801099 6.133352 1.098747 4.589722 7.922639 3.450291 5.241836 3.110496 4.508300 6.638488 7.272707 3.788132 2.603260 6.617619 5.510155 7.000682 0.000000 6.341098 5.364629 4.813651 4.456975 2.497726 4.996188 2.174322 3.742996 6.160325 3.512872 5.732615 1.097402 4.805470 7.053992 4.138853 4.344436 2.546504 3.875667 5.965114 6.870848 4.317375 3.786673 6.455821 5.218771 6.422509 1.759249 0.000000 7.168689 5.626359 5.895555 4.838388 3.297499 5.401409 2.175191 4.559418 6.800915 2.895228 5.676157 1.094300 5.574830 7.689905 2.871065 4.887061 2.564487 5.005464 6.864684 7.391808 3.904970 3.268193 6.335277 4.875932 6.362124 1.775303 1.779129 0.000000 5.351490 6.853166 6.844202 4.130575 5.568717 2.790595 5.838114 4.614853 2.185134 6.623148 3.549374 6.911953 5.709204 1.096071 7.378276 2.611451 4.996728 4.050546 2.560796 3.103548 6.101936 7.450834 4.209213 4.375312 3.209498 7.753126 6.673602 7.401749 0.000000 5.472672 6.789707 7.442712 4.178244 6.150425 2.834906 6.256742 5.102770 2.183133 6.654822 2.898269 7.548956 6.004400 1.096617 7.279714 3.209666 5.433666 4.881570 3.091699 2.533990 5.914781 7.512684 3.225328 3.902995 2.324967 8.358603 7.553890 7.963727 1.770154 0.000000 4.944331 6.928092 7.035192 4.599968 6.366897 3.488735 6.848778 5.145429 2.171359 7.412605 4.158666 8.071597 5.826783 1.097573 8.302977 3.803545 6.163358 4.660230 2.479654 2.527742 6.692907 8.122949 4.395999 5.191568 3.896868 8.785169 7.920018 8.668988 1.765694 1.764044 0.000000 6.948227 5.256574 6.808764 4.130673 4.152975 4.501368 2.778152 4.763812 6.008813 2.183940 3.930251 3.452514 5.714520 6.826831 1.095428 4.452495 2.642819 5.511826 6.531830 6.306270 2.567408 3.100319 4.342190 2.862075 4.565739 4.060729 4.322200 3.073192 6.843418 6.704574 7.878394 0.000000 7.410057 5.277895 6.612069 4.956693 4.168891 5.676912 2.853811 5.171359 7.151426 2.183080 5.417272 2.860408 5.895799 8.141535 1.096294 5.560661 3.294651 5.976821 7.464531 7.448865 3.096403 2.522835 5.765630 4.430405 6.177957 3.063402 3.901801 2.346142 8.119906 8.176439 9.155072 1.770136 0.000000 7.013637 4.766997 6.787853 4.648097 4.616420 5.410098 3.487770 5.232053 6.794259 2.169769 4.826559 4.133738 5.734928 7.831410 1.097072 5.625803 3.819148 6.192553 7.264682 6.846436 2.478424 2.534485 4.864262 3.882302 5.628894 4.308296 5.182971 3.902021 8.033142 7.721289 8.807231 1.766002 1.764302 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4153227 0.3956365 0.2575333</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="68">-10.05371 -10.02307 -9.96634 -9.95123 -9.90012 -9.89230 -9.89022 -9.87808 -9.87771 -9.87733 -9.19481 -9.19395 -9.19211 -7.02079 -7.02026 -7.01835 -7.00636 -7.00602 -7.00511 -7.00504 -7.00358 -7.00313 -1.00369 -0.93216 -0.88941 -0.77367 -0.77080 -0.74434 -0.72231 -0.67804 -0.65967 -0.62913 -0.59232 -0.57261 -0.54259 -0.53383 -0.51564 -0.48499 -0.47293 -0.46277 -0.43115 -0.42421 -0.42304 -0.40841 -0.39556 -0.37808 -0.36594 -0.36164 -0.35185 -0.34540 -0.33942 -0.33552 -0.33311 -0.32049 -0.31476 -0.31119 -0.30650 -0.30302 -0.30065 -0.29123 -0.28075 -0.27552 -0.27398 -0.26496 -0.26377 -0.25292 -0.22792 -0.21159</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="139">-0.03362 0.00016 0.00106 0.05928 0.06290 0.07819 0.08157 0.09818 0.10278 0.10565 0.11959 0.12342 0.13226 0.13665 0.14023 0.14434 0.14613 0.15182 0.15759 0.16599 0.17418 0.18199 0.18424 0.18798 0.19400 0.19760 0.20353 0.21253 0.21728 0.22664 0.23237 0.24037 0.25323 0.26107 0.27579 0.27969 0.28434 0.29176 0.30180 0.30987 0.32286 0.32544 0.32736 0.33683 0.35382 0.36664 0.38084 0.38285 0.39053 0.40262 0.40783 0.43204 0.43911 0.44978 0.45484 0.46102 0.46943 0.48778 0.49673 0.49924 0.51278 0.54492 0.58343 0.60248 0.61509 0.64446 0.66698 0.67938 0.68783 0.70932 0.73346 0.77596 0.78094 0.79837 0.79984 0.85488 0.86667 0.88882 0.90698 0.91724 0.92356 0.93825 0.94990 0.96739 0.99644 1.01049 1.01510 1.03484 1.05456 1.05706 1.06158 1.06418 1.08281 1.09286 1.10588 1.11254 1.12459 1.14400 1.14826 1.17690 1.20118 1.22363 1.25314 1.26210 1.28012 1.29852 1.32822 1.33659 1.40378 1.42618 1.71867 1.87444 5.87094 5.87539 5.88705 5.90126 5.90339 5.90916 5.91401 5.94773 5.97669 8.59223 8.80595 8.82758 22.41340 22.47015 22.49488 22.55085 22.59505 22.60948 22.63727 22.65712 22.67332 22.68679 41.53906 41.59630 217.47147 217.71087 217.73391</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="212">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212</array>
                     <array dataType="xsd:string"
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="212">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="212">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="212">0.74384 1.22400 0.97453 1.01074 1.08979 0.89490 1.79606 1.78962 1.80276 0.22753 0.22807 0.22699 0.84269 0.75969 0.92747 0.77367 0.60011 0.92201 0.74385 1.22400 0.97459 1.01043 1.09331 0.89015 1.80178 1.80126 1.78545 0.22664 0.22688 0.22857 0.91924 0.91120 0.70598 0.86139 0.86033 0.53059 0.74385 1.22400 0.97453 1.01083 1.09089 0.89636 1.79718 1.79227 1.79890 0.22738 0.22791 0.22725 0.85764 0.79364 0.87898 0.78696 0.66302 0.81481 1.13232 0.85938 0.93858 0.91155 1.22250 1.06727 1.15780 0.37063 0.23268 0.35993 1.13227 0.85942 0.93438 0.90635 1.01268 1.11144 1.33398 0.21132 0.29538 0.45735 1.17451 0.81401 0.75235 0.53160 0.88149 0.75923 0.89134 0.02783 0.00445 0.09220 1.17451 0.81402 0.75319 0.52751 0.67749 0.93316 0.91782 0.00254 0.07251 0.05163 1.17451 0.81400 0.76322 0.43478 0.81694 0.77333 0.91061 -0.01781 0.04909 0.17288 1.17427 0.81422 0.72698 0.60492 0.88442 0.86822 0.92012 0.13019 0.06338 0.17670 1.17426 0.81423 0.72571 0.61041 0.87902 0.93898 0.85804 0.06241 0.20610 0.09330 1.17419 0.81426 0.72645 0.69838 0.90103 0.92919 0.90294 0.18696 0.21831 0.18905 1.17420 0.81425 0.72703 0.69412 0.92900 0.88596 0.91521 0.22388 0.16333 0.21447 1.17456 0.81354 0.71380 0.98358 0.87261 0.80844 0.84781 0.22560 0.20412 0.21980 1.17420 0.81436 0.72367 0.68802 0.92338 0.89055 0.91183 0.22752 0.16584 0.20023 1.17421 0.81434 0.72357 0.69220 0.87984 0.92123 0.92308 0.13771 0.23622 0.23313 0.51823 0.29123 0.52014 0.29264 0.51295 0.23055 0.51337 0.27346 0.50924 0.26775 0.50714 0.23881 0.51091 0.27424 0.50897 0.25518 0.51215 0.25402 0.51317 0.26875 0.51036 0.25758 0.51146 0.25710 0.51435 0.27440 0.51441 0.27323 0.51505 0.26311 0.51295 0.25879 0.51556 0.27996 0.51587 0.26090 0.51369 0.26259</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.7166 -2.4485 1.4503</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.9343</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.1103 -109.7651 -112.6958</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.8636 -0.8804 -2.3995</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.5866 2.7587 -0.1721 1.8636 -0.8804 -2.3995</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">66.2292 -31.2092 30.3465 23.5965 -8.7690 15.9198 20.3171 -7.3791 9.1255 0.5660</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2644.4917 -2717.4521 -828.3154 -76.7040 -29.7022 -68.2822 164.2903 -37.5263 153.2224 -870.7662 -579.3541 -603.4812 62.0397 -13.8792 -25.6676</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.042626"
                                 y3="-0.918994"
                                 z3="-0.565505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.548541"
                                 y3="1.217272"
                                 z3="-2.109896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-2.863663"
                                 y3="1.878176"
                                 z3="0.535019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.094259"
                                 y3="-0.783278"
                                 z3="-0.392222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.088962"
                                 y3="1.425503"
                                 z3="0.618947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.689269"
                                 y3="-1.924932"
                                 z3="0.391901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.57574"
                                 y3="1.464326"
                                 z3="0.429916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.63332"
                                 y3="0.189433"
                                 z3="0.368076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.373602"
                                 y3="-3.009241"
                                 z3="0.658669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.923009"
                                 y3="1.776676"
                                 z3="-1.040599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.868234"
                                 y3="-2.403835"
                                 z3="-0.460862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.04875"
                                 y3="2.530492"
                                 z3="1.426837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.930363"
                                 y3="0.581387"
                                 z3="-0.417826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.157673"
                                 y3="-4.167369"
                                 z3="1.533656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.444515"
                                 y3="1.788953"
                                 z3="-1.312769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.055733"
                                 y3="-1.522511"
                                 z3="1.362596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.004164"
                                 y3="0.478116"
                                 z3="0.702118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.969971"
                                 y3="-0.229732"
                                 z3="1.343071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.246155"
                                 y3="-2.54605"
                                 z3="1.158371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.738246"
                                 y3="-3.3915"
                                 z3="-0.313208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.438715"
                                 y3="1.015059"
                                 z3="-1.676445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.476419"
                                 y3="2.753638"
                                 z3="-1.307014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.505105"
                                 y3="-2.782042"
                                 z3="-1.432635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.572158"
                                 y3="-1.576103"
                                 z3="-0.654822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.415738"
                                 y3="-3.214463"
                                 z3="0.050274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.603459"
                                 y3="3.509547"
                                 z3="1.176957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.743041"
                                 y3="2.264648"
                                 z3="2.453154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.148479"
                                 y3="2.626349"
                                 z3="1.402151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.576085"
                                 y3="-3.793082"
                                 z3="2.487751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.94724"
                                 y3="-4.743917"
                                 z3="1.019679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.658467"
                                 y3="-4.869163"
                                 z3="1.781059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.916507"
                                 y3="0.837416"
                                 z3="-0.997468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.956119"
                                 y3="2.612347"
                                 z3="-0.782493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.642179"
                                 y3="1.914476"
                                 z3="-2.392536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                        </bondArray>
                        <formula concise="C10H19Cl3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.46479999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H19Cl3O2/c1-5-7(3)14-9(10(11,12)13)15-8(4)6-2/h7-9H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,11,12,9,10,6,7,8,13,1,2,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(11,12,13)(14,15)/rA:34ClClClOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4s5;s6;s7;s6;s7;s1s2s3s8;s9;s10;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 3.030027 0.000000 3.011202 3.026865 0.000000 3.144597 3.106669 4.085635 0.000000 4.087351 3.189257 2.988303 2.429239 0.000000 3.981907 4.597851 5.206481 1.507403 3.411354 0.000000 5.291538 4.033957 4.459890 2.814679 1.499249 3.503477 0.000000 2.811571 2.834506 2.802526 1.433035 1.453444 2.494063 2.551299 0.000000 3.604362 5.187374 5.486578 2.505630 4.458980 1.541618 4.885189 3.222330 0.000000 5.670086 3.675321 5.040347 3.212177 2.498227 4.156450 1.542910 3.322427 5.573772 0.000000 5.131496 5.244624 6.458966 2.403727 4.358397 1.531832 3.980164 3.697289 2.577924 4.220872 0.000000 6.464556 5.212823 5.035142 4.255594 2.390492 4.771801 1.534373 3.714167 6.094794 2.583077 5.286168 0.000000 1.873520 1.847495 1.860275 2.441732 2.421798 3.714804 3.713624 1.566394 4.058936 4.082283 4.831432 4.799493 0.000000 5.019993 6.721681 6.831864 3.894240 5.667596 2.571910 5.911442 4.578861 1.545676 6.713782 3.164519 6.960527 5.542460 0.000000 7.069256 5.088501 6.573842 4.322961 3.888876 4.928511 2.575783 4.691743 6.441060 1.545707 4.559591 3.162828 5.581080 7.374500 0.000000 4.569284 5.132919 5.254638 2.133140 3.190368 1.112873 3.171986 2.602446 2.179192 4.172786 2.182175 4.173373 4.063626 2.798401 4.881563 0.000000 5.387845 4.590805 5.067922 2.537013 2.138331 2.756778 1.109168 2.674182 4.221056 2.174835 3.110729 2.177029 4.092120 5.067694 2.802263 2.310468 0.000000 2.900628 3.788343 2.946573 2.109559 2.094159 2.555681 3.191290 1.113395 2.923993 4.251692 4.004535 4.091275 2.163568 4.100352 5.533197 2.403151 3.123676 0.000000 2.974285 4.993556 4.751702 2.703408 4.224542 2.172356 4.957505 2.912559 1.107068 5.793533 3.513056 6.058032 3.568389 2.177211 6.848443 2.527455 4.462995 2.340026 0.000000 3.389263 5.012529 5.745117 2.739002 4.975611 2.164671 5.430084 3.646674 1.106179 5.858448 2.791241 6.772377 4.149206 2.194437 6.732882 3.085417 4.850322 3.576832 1.771526 0.000000 5.005713 3.025304 4.913858 2.586659 2.694276 3.671958 2.158095 3.025732 4.993219 1.104039 3.653896 3.506999 3.622552 6.229236 2.180461 3.977651 2.503119 4.058171 5.284525 5.100523 0.000000 5.870249 3.486463 4.795397 3.906019 2.719982 5.039339 2.165437 3.719150 6.363746 1.106741 5.241089 2.802017 4.137088 7.596634 2.191815 5.058582 3.081092 4.680628 6.448041 6.607201 1.777796 0.000000 4.990463 5.077199 6.683968 2.658572 4.890592 2.174663 4.637427 4.079839 2.820410 4.594589 1.104195 6.057652 4.913750 3.540281 4.966857 3.098656 3.928722 4.510525 3.786614 2.580152 3.805499 5.537179 0.000000 5.653810 5.186555 6.549498 2.614865 4.098584 2.182334 3.378419 3.799807 3.529397 3.436764 1.103752 4.633722 4.998363 4.163392 3.538008 2.524360 2.526602 4.283804 4.336817 3.790929 3.007080 4.513608 1.788263 0.000000 5.953327 6.326304 7.351328 3.390536 5.221740 2.181810 4.768731 4.580858 2.862285 5.132665 1.103694 5.918963 5.789317 2.864841 5.286817 2.536633 3.772192 4.694994 3.883828 3.179792 4.671722 6.192155 1.793114 1.790489 0.000000 6.650883 5.098336 4.798816 4.813351 2.635965 5.566472 2.177559 4.084192 6.831690 2.832403 6.141713 1.104206 4.858534 7.820011 3.542410 5.065182 3.094448 4.542284 6.692600 7.438321 3.793615 2.599548 6.812029 5.491596 6.865968 0.000000 6.492341 5.723018 5.005030 4.483804 2.608536 4.786625 2.182200 3.781688 5.959385 3.532253 5.504716 1.103385 4.956793 6.688028 4.159745 4.000536 2.515156 3.848981 5.809869 6.767685 4.325238 3.801193 6.373779 5.009822 6.020550 1.788277 0.000000 7.400737 6.031747 6.120256 4.916665 3.378770 5.270909 2.183815 4.616263 6.687130 2.861948 5.514762 1.104175 5.769647 7.424071 2.856512 4.646956 2.532669 5.012218 6.791609 7.366383 3.872636 3.186152 6.323558 4.714222 6.039832 1.793833 1.791840 0.000000 5.538757 7.124327 6.914347 4.193486 5.564473 2.809872 5.733615 4.670772 2.204961 6.729462 3.506277 6.578896 5.818989 1.107003 7.336958 2.579056 4.844691 4.049450 2.577382 3.119953 6.418947 7.620393 4.153879 4.333020 3.108121 7.490131 6.169204 7.000346 0.000000 5.749946 7.180455 7.655716 4.290420 6.241712 2.899539 6.267784 5.221177 2.209988 6.907604 2.918255 7.368590 6.221405 1.104534 7.372590 3.241422 5.337373 4.915093 3.108189 2.538993 6.377807 7.868091 3.189672 3.934381 2.331407 8.281003 7.197786 7.701465 1.788037 0.000000 5.176332 7.278493 7.207086 4.688732 6.444531 3.523442 6.850573 5.252289 2.190939 7.667655 4.181898 7.887293 6.013427 1.104448 8.410513 3.783341 6.070181 4.670459 2.475878 2.564334 7.139788 8.497119 4.400563 5.216771 3.896715 8.699656 7.557130 8.415409 1.783670 1.781483 0.000000 7.190347 5.590039 7.028684 4.195539 4.196277 4.469449 2.812407 4.794321 5.995381 2.204110 3.871572 3.497467 5.881107 6.751540 1.107977 4.395814 2.583552 5.522191 6.538238 6.326031 2.575271 3.117972 4.370893 2.783838 4.446099 4.149530 4.320617 3.090036 6.689296 6.636015 7.824042 0.000000 7.842185 5.831767 6.984574 5.157183 4.281066 5.713003 2.907592 5.315757 7.240558 2.213255 5.442865 2.919913 6.237664 8.109087 1.104947 5.487321 3.251021 6.071392 7.578896 7.635670 3.112524 2.538503 5.960669 4.413021 6.084241 3.190521 3.935482 2.329195 7.946612 8.149588 9.156374 1.788340 0.000000 7.486869 5.244955 7.134275 4.885373 4.683319 5.586933 3.526903 5.373700 7.048357 2.191408 5.052331 4.184029 6.060515 8.034028 1.104864 5.709956 3.784588 6.310651 7.510063 7.187845 2.485356 2.563800 5.248407 4.043357 5.811841 4.409299 5.216326 3.892320 8.111372 7.952364 9.051641 1.783684 1.782644 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3834493 0.3634989 0.2377935</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 207 208 208 208 208 MxSgAt= 34 MxSgA2= 34.</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</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= 9870 NPrTT= 46729 LenC2= 8822 LenP2D= 26981.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 212 RedAO= T EigKep= 4.43D-03 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 207 207 207 207 207 MxSgAt= 34 MxSgA2= 34.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.69092993568</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.48548643444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.205443501242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.91526087388</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.429774439438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.01995902981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.104698155933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.05826976839</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038310738580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.06309748624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004827717852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.06349884988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000401363642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.06356176712</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062917239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.06356468622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002919100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.06368265955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000117973332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.06368291289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000253339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.06368295202</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000039125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.06368322896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000276946</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.06368323186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.06368323204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.06368323208</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">-1922.06368323203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000046</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">-1922.06368323</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.916590947265e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.698398139274e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.282605634732e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=259882017.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155994 IEndB=      155994 NGot=   939524096 MDV=   684473772</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473772 LenY=   684428387</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=  22578 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.06880865e+00 -9.63305269e-01 5.70604710e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="34">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="34">17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030611820 -0.041837523 -0.004518287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015793886 0.017056153 -0.047438383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027130098 0.037184516 0.026573559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000556308 -0.005764389 -0.003829722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006047843 0.018423006 0.012620905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004422755 -0.000562414 -0.008268103</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004907264 0.004214567 0.000699300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001783697 0.003601895 -0.008672266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003214325 -0.001742147 0.000954171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000461185 -0.006749337 -0.007642587</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007755113 -0.006197093 -0.000102535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007785589 0.003317656 0.002971708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014235755 -0.010851811 0.025093070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001662731 -0.007738539 0.001534061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003959541 0.003846398 -0.004196389</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000825213 -0.003537387 0.001837904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005795922 0.001988950 -0.001438968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005715966 -0.005322999 -0.003411001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002389289 0.000221474 0.001311159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003787045 0.001506363 0.001106101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004070781 0.005958180 0.003774887</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001750317 0.000919966 0.003743904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004505712 -0.000921966 -0.001162957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002916508 0.002939430 0.001935848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003469406 -0.004468236 0.002195393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002214592 0.001265038 -0.004111868</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000237809 -0.002867631 0.003740790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006801369 0.001213403 0.000404946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002604585 0.002078074 0.006168512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003945072 -0.002716979 -0.002608287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003637260 -0.003100107 0.000855891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004137796 -0.005969430 0.003242603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002958221 0.004879702 0.001960791</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001015341 -0.000266782 -0.005324151</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.047438383</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010447512</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.09171232647</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.09179024573</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077919262</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.09179014601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000099722</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.09184207436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000051928352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.09184170868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000365681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.09184260390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000895222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.09184282858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000224681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.09184283102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.09184283124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.09184283130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.09184283129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-1922.09184283</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.915446073878e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.583119652405e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.225682302520e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=259882017.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      155994 IEndB=      155994 NGot=   939524096 MDV=   684473772</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473772 LenY=   684428387</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=  22578 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="212">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212</array>
                     <array dataType="xsd:string" dictRef="x:label" size="212">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="212">-100.715474 -100.714784 -100.713589 -18.788484 -18.769669 -10.070658 -10.031181 -9.970256 -9.955853 -9.904703 -9.897870 -9.897287 -9.886509 -9.886374 -9.885326 -9.194253 -9.193521 -9.192327 -7.020680 -7.020215 -7.019035 -7.006157 -7.005796 -7.005071 -7.005067 -7.004115 -7.003675 -0.983366 -0.920159 -0.846415 -0.756447 -0.754032 -0.740295 -0.720940 -0.675132 -0.658658 -0.635161 -0.591911 -0.575626 -0.540036 -0.530897 -0.514535 -0.479022 -0.469908 -0.448743 -0.423455 -0.413808 -0.408910 -0.402841 -0.394442 -0.379795 -0.367388 -0.359872 -0.352352 -0.345903 -0.344203 -0.336976 -0.335072 -0.321348 -0.313312 -0.306956 -0.302623 -0.300742 -0.296160 -0.292430 -0.282359 -0.281269 -0.275672 -0.268524 -0.267377 -0.257349 -0.233708 -0.216317 -0.081658 -0.042406 -0.035653 0.047884 0.056692 0.066748 0.078448 0.087934 0.097294 0.099242 0.113883 0.119182 0.121987 0.130357 0.133485 0.135960 0.143570 0.144510 0.155248 0.162888 0.169300 0.171752 0.176656 0.178384 0.183203 0.188780 0.199936 0.205033 0.206635 0.222573 0.223693 0.230036 0.239168 0.250486 0.266680 0.273049 0.276557 0.285192 0.296582 0.300620 0.311515 0.318530 0.322230 0.329393 0.350923 0.360747 0.370775 0.373402 0.380726 0.393272 0.396143 0.415505 0.428319 0.441991 0.447682 0.450543 0.457699 0.466411 0.475791 0.493395 0.508847 0.527026 0.571491 0.592513 0.613059 0.625512 0.658058 0.676055 0.688606 0.709973 0.732036 0.767501 0.770450 0.785580 0.807279 0.843511 0.851293 0.882363 0.884725 0.910183 0.914115 0.916969 0.939803 0.956799 0.967853 0.991653 0.996436 1.009669 1.031248 1.035589 1.051603 1.056406 1.072976 1.083755 1.091931 1.105633 1.112696 1.124249 1.125355 1.167722 1.189550 1.209399 1.222509 1.249745 1.260053 1.285260 1.306138 1.319080 1.380896 1.410801 1.695256 1.828293 5.863236 5.864199 5.882580 5.892484 5.910124 5.911021 5.914848 5.930735 5.933301 8.573606 8.734664 8.747793 22.394911 22.464249 22.483976 22.529656 22.587335 22.597604 22.628184 22.649213 22.661587 22.672391 41.522533 41.569296 217.446631 217.618826 217.632605</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="212">137.016916 137.016904 137.016920 29.116863 29.116695 15.960705 15.961220 15.960626 15.960915 15.957415 15.955737 15.957641 15.957962 15.957198 15.955927 21.398178 21.398269 21.398219 20.478531 20.478168 20.478199 20.497568 20.498110 20.498135 20.498238 20.497813 20.498476 2.342714 2.621284 2.320125 3.135215 3.145421 1.524633 1.524145 1.558240 1.495593 1.846207 1.422659 1.539515 2.176931 1.454615 1.401747 1.405299 1.435058 1.570652 1.123477 1.360993 1.916715 1.740522 1.084050 1.083187 1.257881 1.310296 1.145963 1.263968 1.249863 1.143248 1.239783 1.262050 1.331310 1.500648 1.560281 1.885602 1.927717 1.859973 1.996643 1.889654 2.063366 2.383992 2.406466 2.620479 2.410051 2.297259 3.036262 2.702054 2.599156 2.138637 1.338824 2.097024 1.204147 1.367078 1.264739 1.269236 1.149553 1.112322 1.259492 1.063157 1.380834 1.362077 1.117175 1.306920 1.309220 1.111259 1.226630 1.733306 1.354727 1.232318 1.336863 1.440785 1.188640 1.063117 1.296722 1.142119 1.350716 1.670660 1.727218 1.498160 1.433333 1.349710 1.543935 1.616803 1.729483 1.214094 1.672460 1.731236 1.887230 1.813024 1.880484 2.056248 1.960440 1.949477 1.879494 2.025353 2.459622 1.991479 1.964519 2.108871 2.155124 2.161785 1.878572 2.114860 2.060857 2.108178 1.940437 2.170508 3.079215 2.788271 2.524988 3.101140 2.801275 2.824638 2.787948 2.954881 3.084567 3.112471 3.060469 2.763802 2.873388 2.918562 2.918737 3.053809 3.106693 3.048593 3.086583 3.137354 3.080265 2.998489 3.427894 3.039935 3.061228 3.227446 2.818598 2.726997 2.819389 2.699764 2.655315 2.944114 2.746631 2.602167 2.614850 3.010392 2.619106 2.869195 2.753858 2.864906 2.817966 2.977884 2.904526 2.982809 2.893349 3.041619 2.920693 2.857578 5.246070 5.293618 16.524939 16.523411 16.549094 16.521501 16.528167 16.561930 16.581186 16.511866 16.513018 34.753671 34.801342 34.807105 57.404900 57.413646 57.410218 57.385230 57.402095 57.401613 57.375866 57.375809 57.387832 57.388629 105.843547 105.845424 561.645210 561.832839 561.848792</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.915446073878D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2971.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-20T02:38:48.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl Cl Cl O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">0.165542 0.204364 0.193610 -0.252637 -0.254572 0.070992 0.075620 0.108444 -0.363418 -0.362463 -0.740768 -0.741446 -0.863869 -0.719589 -0.735533 0.190540 0.187219 0.256496 0.213170 0.223012 0.254047 0.214848 0.235844 0.233830 0.218082 0.232061 0.231438 0.211248 0.212362 0.221839 0.228265 0.204473 0.223230 0.223719</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="68">-10.07066 -10.03118 -9.97026 -9.95585 -9.90470 -9.89787 -9.89729 -9.88651 -9.88637 -9.88533 -9.19425 -9.19352 -9.19233 -7.02068 -7.02022 -7.01904 -7.00616 -7.00580 -7.00507 -7.00507 -7.00412 -7.00367 -0.98337 -0.92016 -0.84642 -0.75645 -0.75403 -0.74029 -0.72094 -0.67513 -0.65866 -0.63516 -0.59191 -0.57563 -0.54004 -0.53090 -0.51453 -0.47902 -0.46991 -0.44874 -0.42346 -0.41381 -0.40891 -0.40284 -0.39444 -0.37979 -0.36739 -0.35987 -0.35235 -0.34590 -0.34420 -0.33698 -0.33507 -0.32135 -0.31331 -0.30696 -0.30262 -0.30074 -0.29616 -0.29243 -0.28236 -0.28127 -0.27567 -0.26852 -0.26738 -0.25735 -0.23371 -0.21632</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="139">-0.08166 -0.04241 -0.03565 0.04788 0.05669 0.06675 0.07845 0.08793 0.09729 0.09924 0.11388 0.11918 0.12199 0.13036 0.13348 0.13596 0.14357 0.14451 0.15525 0.16289 0.16930 0.17175 0.17666 0.17838 0.18320 0.18878 0.19994 0.20503 0.20663 0.22257 0.22369 0.23004 0.23917 0.25049 0.26668 0.27305 0.27656 0.28519 0.29658 0.30062 0.31151 0.31853 0.32223 0.32939 0.35092 0.36075 0.37077 0.37340 0.38073 0.39327 0.39614 0.41551 0.42832 0.44199 0.44768 0.45054 0.45770 0.46641 0.47579 0.49340 0.50885 0.52703 0.57149 0.59251 0.61306 0.62551 0.65806 0.67606 0.68861 0.70997 0.73204 0.76750 0.77045 0.78558 0.80728 0.84351 0.85129 0.88236 0.88472 0.91018 0.91411 0.91697 0.93980 0.95680 0.96785 0.99165 0.99644 1.00967 1.03125 1.03559 1.05160 1.05641 1.07298 1.08375 1.09193 1.10563 1.11270 1.12425 1.12536 1.16772 1.18955 1.20940 1.22251 1.24974 1.26005 1.28526 1.30614 1.31908 1.38090 1.41080 1.69526 1.82829 5.86324 5.86420 5.88258 5.89248 5.91012 5.91102 5.91485 5.93073 5.93330 8.57361 8.73466 8.74779 22.39491 22.46425 22.48398 22.52966 22.58733 22.59760 22.62818 22.64921 22.66159 22.67239 41.52253 41.56930 217.44663 217.61883 217.63261</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="212">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="212">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="212">-100.71547 -100.71478 -100.71359 -18.78848 -18.76967 -10.07066 -10.03118 -9.97026 -9.95585 -9.90470 -9.89787 -9.89729 -9.88651 -9.88637 -9.88533 -9.19425 -9.19352 -9.19233 -7.02068 -7.02022 -7.01904 -7.00616 -7.00580 -7.00507 -7.00507 -7.00412 -7.00367 -0.98337 -0.92016 -0.84642 -0.75645 -0.75403 -0.74029 -0.72094 -0.67513 -0.65866 -0.63516 -0.59191 -0.57563 -0.54004 -0.53090 -0.51453 -0.47902 -0.46991 -0.44874 -0.42346 -0.41381 -0.40891 -0.40284 -0.39444 -0.37979 -0.36739 -0.35987 -0.35235 -0.34590 -0.34420 -0.33698 -0.33507 -0.32135 -0.31331 -0.30696 -0.30262 -0.30074 -0.29616 -0.29243 -0.28236 -0.28127 -0.27567 -0.26852 -0.26738 -0.25735 -0.23371 -0.21632 -0.08166 -0.04241 -0.03565 0.04788 0.05669 0.06675 0.07845 0.08793 0.09729 0.09924 0.11388 0.11918 0.12199 0.13036 0.13348 0.13596 0.14357 0.14451 0.15525 0.16289 0.16930 0.17175 0.17666 0.17838 0.18320 0.18878 0.19994 0.20503 0.20663 0.22257 0.22369 0.23004 0.23917 0.25049 0.26668 0.27305 0.27656 0.28519 0.29658 0.30062 0.31151 0.31853 0.32223 0.32939 0.35092 0.36075 0.37077 0.37340 0.38073 0.39327 0.39614 0.41551 0.42832 0.44199 0.44768 0.45054 0.45770 0.46641 0.47579 0.49340 0.50885 0.52703 0.57149 0.59251 0.61306 0.62551 0.65806 0.67606 0.68861 0.70997 0.73204 0.76750 0.77045 0.78558 0.80728 0.84351 0.85129 0.88236 0.88472 0.91018 0.91411 0.91697 0.93980 0.95680 0.96785 0.99165 0.99644 1.00967 1.03125 1.03559 1.05160 1.05641 1.07298 1.08375 1.09193 1.10563 1.11270 1.12425 1.12536 1.16772 1.18955 1.20940 1.22251 1.24974 1.26005 1.28526 1.30614 1.31908 1.38090 1.41080 1.69526 1.82829 5.86324 5.86420 5.88258 5.89248 5.91012 5.91102 5.91485 5.93073 5.93330 8.57361 8.73466 8.74779 22.39491 22.46425 22.48398 22.52966 22.58733 22.59760 22.62818 22.64921 22.66159 22.67239 41.52253 41.56930 217.44663 217.61883 217.63261</array>
                        <matrix cols="212"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="212">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="212">1   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="212">0.74387 1.22397 0.97481 1.01113 1.09339 0.90728 1.79529 1.78860 1.80280 0.22799 0.22865 0.22731 0.82757 0.74047 0.92419 0.80695 0.64702 0.94629 0.74387 1.22397 0.97489 1.01085 1.09636 0.90602 1.80223 1.80053 1.78388 0.22700 0.22731 0.22912 0.92030 0.89728 0.68005 0.91534 0.88207 0.56546 0.74387 1.22397 0.97484 1.01115 1.09495 0.90676 1.79768 1.79211 1.79683 0.22768 0.22834 0.22781 0.85943 0.78614 0.84778 0.83919 0.71662 0.81169 1.13239 0.85933 0.94301 0.92800 1.21734 1.05315 1.14169 0.37361 0.24886 0.36364 1.13238 0.85935 0.94140 0.92211 0.99375 1.09146 1.32936 0.22626 0.30934 0.46680 1.17454 0.81401 0.75010 0.54459 0.86548 0.77808 0.86878 0.03618 0.01746 0.09094 1.17453 0.81402 0.75052 0.53986 0.66491 0.93753 0.91069 -0.00374 0.08930 0.04809 1.17458 0.81403 0.76272 0.45477 0.80353 0.76585 0.90306 -0.03574 0.04379 0.14557 1.17429 0.81423 0.72670 0.61106 0.88592 0.86268 0.91481 0.13432 0.07224 0.16927 1.17429 0.81424 0.72758 0.61016 0.86783 0.93368 0.86303 0.07246 0.20296 0.10242 1.17422 0.81428 0.72535 0.70422 0.88962 0.92390 0.90710 0.17701 0.21197 0.19397 1.17423 0.81429 0.72616 0.69729 0.91985 0.89667 0.90040 0.21221 0.18478 0.19259 1.17497 0.81347 0.72398 0.99907 0.83236 0.74449 0.77702 0.18542 0.18927 0.19537 1.17424 0.81439 0.72320 0.69401 0.91693 0.88807 0.89992 0.22386 0.17606 0.19061 1.17425 0.81438 0.72348 0.69315 0.86701 0.91491 0.92021 0.13583 0.22657 0.23778 0.51759 0.29866 0.52028 0.29441 0.51185 0.25272 0.51331 0.27660 0.51082 0.26783 0.51131 0.24436 0.51166 0.27795 0.50752 0.26007 0.50967 0.26077 0.50922 0.27225 0.50829 0.26206 0.50955 0.26393 0.50971 0.27835 0.51003 0.28152 0.51185 0.26714 0.50995 0.26238 0.51056 0.28889 0.51217 0.26860 0.51027 0.26508</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="34">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl Cl Cl O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="34">0.082438 0.113462 0.113173 -0.261041 -0.272216 0.059829 0.074285 0.167850 -0.365520 -0.368652 -0.721650 -0.718471 -0.635419 -0.701296 -0.707581 0.183744 0.185306 0.235425 0.210092 0.221356 0.244332 0.210388 0.232407 0.229553 0.218531 0.229655 0.226513 0.211939 0.208451 0.221012 0.227671 0.200551 0.219230 0.224653</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.32659176e+00 -9.84175693e-01 6.87124345e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">3.3719 -2.5015 1.7465</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5472</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.3676 -109.1121 -113.2991</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.5700 -1.4235 -2.6514</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.7747 3.4808 -0.7061 2.5700 -1.4235 -2.6514</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">106.3091 -40.6187 40.6396 37.3657 -8.9207 19.7483 32.0559 -7.7899 14.3082 0.1651</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3004.4131 -2751.9001 -914.6296 -42.1500 -67.3224 -40.2490 190.9930 -69.4135 182.1983 -934.4009 -651.2460 -623.4770 71.0054 -28.1554 -16.0410</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">-1922.0918428</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.186E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.617E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.062897,2.5878871,-0.5249901,1.9107245,-1.0583021,-1.9712427</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H19Cl3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3265918 -0.9841757 0.6871243</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.04262578"
                        y3="-0.91899352"
                        z3="-0.56550515">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000048421 0.000048424 -0.000003935</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000012976 0.000004673 0.000008275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000015907 0.000043310 0.000001477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000033235 -0.000059484 -0.000026321</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000044623 -0.000155378 -0.000066230</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000024523 0.000042319 -0.000008944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000068901 0.000068552 0.000095276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000160054 0.000245960 0.000003358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000027659 0.000069867 -0.000050240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000060647 0.000023910 -0.000015754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000006398 0.000001194 0.000031377</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000061235 -0.000051676 -0.000055544</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000110996 -0.000123968 -0.000002347</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000015888 -0.000050557 0.000042384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000040141 -0.000010787 -0.000001563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000018241 -0.000016713 -0.000008463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000012721 -0.000019814 -0.000003373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000036817 -0.000020941 0.000013936</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000014923 0.000003085 -0.000025101</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000005717 -0.000010183 0.000015562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001130 -0.000009567 0.000000234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000017392 -0.000027742 0.000003707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000008473 0.000017785 0.000008299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000007649 -0.000004846 0.000003351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004874 -0.000012297 -0.000011183</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000023453 -0.000008055 0.000014428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000002495 0.000009123 0.000006953</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000019954 0.000000105 0.000012272</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000019668 0.000005455 -0.000014470</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000020475 0.000008627 -0.000002965</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000974 -0.000004177 -0.000001765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002028 0.000001201 0.000007075</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000003440 -0.000005145 0.000010982</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000020250 -0.000002258 0.000019251</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.5485411"
                        y3="1.21727237"
                        z3="-2.10989555"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-2.8636631"
                        y3="1.87817576"
                        z3="0.53501877"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.09425854"
                        y3="-0.7832776"
                        z3="-0.39222211"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.08896232"
                        y3="1.42550344"
                        z3="0.61894677"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.68926945"
                        y3="-1.9249324"
                        z3="0.39190143"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.57573963"
                        y3="1.46432627"
                        z3="0.42991601"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.63332047"
                        y3="0.18943251"
                        z3="0.36807568"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.37360161"
                        y3="-3.00924148"
                        z3="0.6586689"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.92300894"
                        y3="1.7766758"
                        z3="-1.04059855"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.86823403"
                        y3="-2.4038345"
                        z3="-0.46086219"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.04875002"
                        y3="2.53049204"
                        z3="1.42683668"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.93036311"
                        y3="0.58138674"
                        z3="-0.4178258"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.15767276"
                        y3="-4.1673694"
                        z3="1.53365609"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.4445152"
                        y3="1.78895275"
                        z3="-1.31276915"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.05573295"
                        y3="-1.52251127"
                        z3="1.36259602"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.0041641"
                        y3="0.47811566"
                        z3="0.70211798"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.96997116"
                        y3="-0.22973228"
                        z3="1.34307104"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.24615522"
                        y3="-2.54605008"
                        z3="1.15837137"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.73824644"
                        y3="-3.39149965"
                        z3="-0.31320824"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.43871468"
                        y3="1.01505863"
                        z3="-1.67644539"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.47641906"
                        y3="2.75363793"
                        z3="-1.30701427"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.50510534"
                        y3="-2.78204194"
                        z3="-1.43263535"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.57215849"
                        y3="-1.57610329"
                        z3="-0.65482168"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.41573823"
                        y3="-3.21446324"
                        z3="0.0502736"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.60345853"
                        y3="3.50954652"
                        z3="1.17695742"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.74304129"
                        y3="2.26464811"
                        z3="2.45315411"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.14847921"
                        y3="2.62634931"
                        z3="1.40215116"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.5760851"
                        y3="-3.79308232"
                        z3="2.48775075"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.94724021"
                        y3="-4.74391657"
                        z3="1.01967857"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.65846679"
                        y3="-4.86916264"
                        z3="1.78105935"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.91650651"
                        y3="0.83741608"
                        z3="-0.99746794"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.95611877"
                        y3="2.61234656"
                        z3="-0.78249322"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.64217944"
                        y3="1.9144757"
                        z3="-2.3925361"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.46479999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C10H19Cl3O2/c1-5-7(3)14-9(10(11,12)13)15-8(4)6-2/h7-9H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,11,12,9,10,6,7,8,13,1,2,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(11,12,13)(14,15)/rA:34ClClClOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4s5;s6;s7;s6;s7;s1s2s3s8;s9;s10;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;/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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000232576</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-Dec-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">96</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C10H19Cl3O2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Cl"
                        id="a1"
                        x3="-3.04263"
                        y3="-0.91899"
                        z3="-0.56551"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-1.54854"
                        y3="1.21727"
                        z3="-2.1099"/>
                  <atom elementType="Cl"
                        id="a3"
                        x3="-2.86366"
                        y3="1.87818"
                        z3="0.53502"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.09426"
                        y3="-0.78328"
                        z3="-0.39222"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.08896"
                        y3="1.4255"
                        z3="0.61895"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.68927"
                        y3="-1.92493"
                        z3="0.3919"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.57574"
                        y3="1.46433"
                        z3="0.42992"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.63332"
                        y3="0.18943"
                        z3="0.36808"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.3736"
                        y3="-3.00924"
                        z3="0.65867"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.92301"
                        y3="1.77668"
                        z3="-1.0406"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.86823"
                        y3="-2.40383"
                        z3="-0.46086"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.04875"
                        y3="2.53049"
                        z3="1.42684"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.93036"
                        y3="0.58139"
                        z3="-0.41783"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.15767"
                        y3="-4.16737"
                        z3="1.53366"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.44451"
                        y3="1.78895"
                        z3="-1.31277"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.05573"
                        y3="-1.52251"
                        z3="1.3626"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.00416"
                        y3="0.47812"
                        z3="0.70212"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.96997"
                        y3="-0.22973"
                        z3="1.34307"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-1.24616"
                        y3="-2.54605"
                        z3="1.15837"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.73825"
                        y3="-3.3915"
                        z3="-0.31321"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.43872"
                        y3="1.01506"
                        z3="-1.67645"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.47642"
                        y3="2.75364"
                        z3="-1.30701"/>
                  <atom elementType="H"
                        id="a23"
                        x3="1.50511"
                        y3="-2.78204"
                        z3="-1.43264"/>
                  <atom elementType="H"
                        id="a24"
                        x3="2.57216"
                        y3="-1.5761"
                        z3="-0.65482"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.41574"
                        y3="-3.21446"
                        z3="0.05027"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.60346"
                        y3="3.50955"
                        z3="1.17696"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.74304"
                        y3="2.26465"
                        z3="2.45315"/>
                  <atom elementType="H"
                        id="a28"
                        x3="3.14848"
                        y3="2.62635"
                        z3="1.40215"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.57609"
                        y3="-3.79308"
                        z3="2.48775"/>
                  <atom elementType="H"
                        id="a30"
                        x3="0.94724"
                        y3="-4.74392"
                        z3="1.01968"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-0.65847"
                        y3="-4.86916"
                        z3="1.78106"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.91651"
                        y3="0.83742"
                        z3="-0.99747"/>
                  <atom elementType="H"
                        id="a33"
                        x3="3.95612"
                        y3="2.61235"
                        z3="-0.78249"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.64218"
                        y3="1.91448"
                        z3="-2.39254"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a3 a13" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a19" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a10 a21" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a25" order="S"/>
                  <bond atomRefs2="a12 a26" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a12 a27" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a14 a31" order="S"/>
                  <bond atomRefs2="a15 a32" order="S"/>
                  <bond atomRefs2="a15 a33" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
               </bondArray>
               <formula concise="C10H19Cl3O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">258.46479999999985</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/C10H19Cl3O2/c1-5-7(3)14-9(10(11,12)13)15-8(4)6-2/h7-9H,5-6H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,11,12,9,10,6,7,8,13,1,2,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(11,12,13)(14,15)/rA:34ClClClOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4s5;s6;s7;s6;s7;s1s2s3s8;s9;s10;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;/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-3197.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=000232576-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000232576</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">35 35 35 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="34">3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="34">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000322 0.000096 0.072870 0.029213</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.804284e-05</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">1519.8993799487</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">472</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">73</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">73</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">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">34</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">34</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="-3.042626"
                                 y3="-0.918994"
                                 z3="-0.565505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-1.548541"
                                 y3="1.217272"
                                 z3="-2.109896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="-2.863663"
                                 y3="1.878176"
                                 z3="0.535019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.094259"
                                 y3="-0.783278"
                                 z3="-0.392222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.088962"
                                 y3="1.425503"
                                 z3="0.618947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.689269"
                                 y3="-1.924932"
                                 z3="0.391901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.57574"
                                 y3="1.464326"
                                 z3="0.429916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.63332"
                                 y3="0.189433"
                                 z3="0.368076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.373602"
                                 y3="-3.009241"
                                 z3="0.658669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.923009"
                                 y3="1.776676"
                                 z3="-1.040599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.868234"
                                 y3="-2.403835"
                                 z3="-0.460862">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.04875"
                                 y3="2.530492"
                                 z3="1.426837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.930363"
                                 y3="0.581387"
                                 z3="-0.417826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.157673"
                                 y3="-4.167369"
                                 z3="1.533656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.444515"
                                 y3="1.788953"
                                 z3="-1.312769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.055733"
                                 y3="-1.522511"
                                 z3="1.362596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.004164"
                                 y3="0.478116"
                                 z3="0.702118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.969971"
                                 y3="-0.229732"
                                 z3="1.343071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-1.246155"
                                 y3="-2.54605"
                                 z3="1.158371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.738246"
                                 y3="-3.3915"
                                 z3="-0.313208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.438715"
                                 y3="1.015059"
                                 z3="-1.676445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.476419"
                                 y3="2.753638"
                                 z3="-1.307014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.505105"
                                 y3="-2.782042"
                                 z3="-1.432635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.572158"
                                 y3="-1.576103"
                                 z3="-0.654822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.415738"
                                 y3="-3.214463"
                                 z3="0.050274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.603459"
                                 y3="3.509547"
                                 z3="1.176957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.743041"
                                 y3="2.264648"
                                 z3="2.453154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.148479"
                                 y3="2.626349"
                                 z3="1.402151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.576085"
                                 y3="-3.793082"
                                 z3="2.487751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.94724"
                                 y3="-4.743917"
                                 z3="1.019679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-0.658467"
                                 y3="-4.869163"
                                 z3="1.781059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.916507"
                                 y3="0.837416"
                                 z3="-0.997468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="3.956119"
                                 y3="2.612347"
                                 z3="-0.782493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.642179"
                                 y3="1.914476"
                                 z3="-2.392536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                        </bondArray>
                        <formula concise="C10H19Cl3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.46479999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H19Cl3O2/c1-5-7(3)14-9(10(11,12)13)15-8(4)6-2/h7-9H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,11,12,9,10,6,7,8,13,1,2,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(11,12,13)(14,15)/rA:34ClClClOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4s5;s6;s7;s6;s7;s1s2s3s8;s9;s10;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="595">0.000000 3.030027 0.000000 3.011203 3.026866 0.000000 3.144597 3.106670 4.085635 0.000000 4.087351 3.189257 2.988302 2.429239 0.000000 3.981906 4.597850 5.206480 1.507402 3.411354 0.000000 5.291539 4.033957 4.459890 2.814679 1.499249 3.503476 0.000000 2.811572 2.834507 2.802526 1.433036 1.453443 2.494063 2.551298 0.000000 3.604362 5.187374 5.486578 2.505629 4.458979 1.541618 4.885188 3.222330 0.000000 5.670087 3.675322 5.040348 3.212177 2.498228 4.156449 1.542910 3.322427 5.573772 0.000000 5.131496 5.244624 6.458966 2.403727 4.358397 1.531833 3.980164 3.697289 2.577925 4.220873 0.000000 6.464556 5.212824 5.035142 4.255594 2.390493 4.771801 1.534373 3.714166 6.094794 2.583078 5.286168 0.000000 1.873521 1.847495 1.860275 2.441733 2.421798 3.714803 3.713624 1.566394 4.058935 4.082283 4.831433 4.799493 0.000000 5.019993 6.721681 6.831864 3.894239 5.667595 2.571910 5.911442 4.578861 1.545676 6.713782 3.164518 6.960526 5.542460 0.000000 7.069256 5.088501 6.573841 4.322961 3.888876 4.928511 2.575782 4.691742 6.441060 1.545706 4.559592 3.162828 5.581080 7.374499 0.000000 4.569284 5.132919 5.254638 2.133139 3.190368 1.112873 3.171986 2.602445 2.179192 4.172787 2.182175 4.173373 4.063626 2.798401 4.881562 0.000000 5.387845 4.590805 5.067922 2.537012 2.138331 2.756778 1.109167 2.674181 4.221056 2.174835 3.110730 2.177028 4.092120 5.067693 2.802262 2.310468 0.000000 2.900628 3.788343 2.946573 2.109559 2.094158 2.555681 3.191290 1.113395 2.923993 4.251692 4.004536 4.091275 2.163568 4.100352 5.533196 2.403151 3.123675 0.000000 2.974284 4.993556 4.751702 2.703408 4.224541 2.172356 4.957505 2.912559 1.107067 5.793533 3.513056 6.058032 3.568389 2.177211 6.848443 2.527455 4.462995 2.340026 0.000000 3.389263 5.012529 5.745117 2.739002 4.975611 2.164671 5.430084 3.646675 1.106179 5.858449 2.791240 6.772377 4.149207 2.194436 6.732882 3.085417 4.850322 3.576833 1.771525 0.000000 5.005713 3.025305 4.913858 2.586659 2.694276 3.671957 2.158095 3.025732 4.993219 1.104039 3.653897 3.506999 3.622552 6.229236 2.180460 3.977651 2.503119 4.058171 5.284525 5.100523 0.000000 5.870249 3.486463 4.795397 3.906019 2.719983 5.039339 2.165437 3.719149 6.363746 1.106740 5.241090 2.802017 4.137088 7.596633 2.191815 5.058581 3.081092 4.680627 6.448040 6.607202 1.777796 0.000000 4.990463 5.077199 6.683968 2.658572 4.890591 2.174663 4.637427 4.079839 2.820410 4.594589 1.104195 6.057652 4.913749 3.540281 4.966858 3.098656 3.928722 4.510525 3.786613 2.580151 3.805500 5.537179 0.000000 5.653810 5.186554 6.549497 2.614864 4.098584 2.182334 3.378419 3.799806 3.529397 3.436764 1.103753 4.633722 4.998362 4.163392 3.538008 2.524360 2.526602 4.283803 4.336817 3.790929 3.007079 4.513608 1.788263 0.000000 5.953327 6.326304 7.351328 3.390535 5.221739 2.181810 4.768731 4.580858 2.862285 5.132665 1.103693 5.918962 5.789317 2.864840 5.286818 2.536632 3.772192 4.694994 3.883827 3.179792 4.671722 6.192155 1.793114 1.790489 0.000000 6.650884 5.098336 4.798816 4.813352 2.635966 5.566473 2.177560 4.084192 6.831690 2.832403 6.141713 1.104207 4.858534 7.820011 3.542410 5.065182 3.094448 4.542284 6.692600 7.438321 3.793615 2.599548 6.812029 5.491596 6.865968 0.000000 6.492341 5.723018 5.005030 4.483804 2.608535 4.786625 2.182200 3.781687 5.959384 3.532254 5.504716 1.103385 4.956792 6.688027 4.159745 4.000535 2.515156 3.848980 5.809868 6.767685 4.325237 3.801192 6.373778 5.009822 6.020549 1.788277 0.000000 7.400737 6.031747 6.120256 4.916665 3.378770 5.270909 2.183815 4.616262 6.687129 2.861948 5.514762 1.104175 5.769647 7.424070 2.856512 4.646955 2.532668 5.012217 6.791609 7.366383 3.872635 3.186152 6.323558 4.714222 6.039832 1.793833 1.791840 0.000000 5.538756 7.124327 6.914347 4.193486 5.564472 2.809872 5.733614 4.670772 2.204961 6.729462 3.506276 6.578896 5.818989 1.107003 7.336958 2.579056 4.844691 4.049450 2.577382 3.119953 6.418947 7.620393 4.153878 4.333021 3.108121 7.490131 6.169204 7.000345 0.000000 5.749946 7.180455 7.655716 4.290420 6.241712 2.899540 6.267784 5.221178 2.209989 6.907605 2.918256 7.368591 6.221405 1.104534 7.372590 3.241422 5.337374 4.915094 3.108189 2.538992 6.377808 7.868091 3.189673 3.934381 2.331408 8.281004 7.197787 7.701465 1.788038 0.000000 5.176332 7.278493 7.207086 4.688731 6.444531 3.523443 6.850573 5.252290 2.190940 7.667656 4.181898 7.887293 6.013427 1.104449 8.410514 3.783341 6.070182 4.670459 2.475878 2.564334 7.139788 8.497119 4.400562 5.216771 3.896715 8.699657 7.557130 8.415409 1.783671 1.781483 0.000000 7.190348 5.590039 7.028684 4.195539 4.196277 4.469449 2.812407 4.794321 5.995381 2.204111 3.871573 3.497467 5.881107 6.751540 1.107977 4.395815 2.583553 5.522191 6.538239 6.326031 2.575271 3.117973 4.370893 2.783838 4.446099 4.149530 4.320618 3.090036 6.689296 6.636016 7.824043 0.000000 7.842186 5.831768 6.984574 5.157184 4.281067 5.713004 2.907592 5.315757 7.240558 2.213256 5.442866 2.919914 6.237664 8.109087 1.104947 5.487321 3.251021 6.071392 7.578896 7.635671 3.112523 2.538503 5.960670 4.413022 6.084241 3.190521 3.935482 2.329195 7.946612 8.149589 9.156375 1.788341 0.000000 7.486869 5.244955 7.134275 4.885373 4.683319 5.586933 3.526902 5.373699 7.048357 2.191408 5.052332 4.184029 6.060514 8.034028 1.104864 5.709956 3.784588 6.310651 7.510063 7.187845 2.485355 2.563799 5.248407 4.043357 5.811841 4.409298 5.216326 3.892320 8.111372 7.952365 9.051641 1.783684 1.782644 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C10H19Cl3O2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Cl"
                                 id="a1"
                                 x3="2.775497"
                                 y3="-0.895826"
                                 z3="-0.438709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="0.222411"
                                 y3="-1.992484"
                                 z3="-1.647079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a3"
                                 x3="1.056526"
                                 y3="-2.788926"
                                 z3="1.151465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.172995"
                                 y3="0.869245"
                                 z3="-0.438998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-1.057397"
                                 y3="-0.684983"
                                 z3="0.965179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.409545"
                                 y3="2.264761"
                                 z3="0.0795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.292311"
                                 y3="0.120889"
                                 z3="0.694425">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.235883"
                                 y3="-0.181492"
                                 z3="0.533415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.920118"
                                 y3="2.545922"
                                 z3="0.204814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.844804"
                                 y3="-0.197145"
                                 z3="-0.710629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.313149"
                                 y3="3.17374"
                                 z3="-0.91949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.239554"
                                 y3="-0.2551"
                                 z3="1.841449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.005984"
                                 y3="-1.398243"
                                 z3="-0.083068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.223292"
                                 y3="3.934069"
                                 z3="0.813294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.097213"
                                 y3="0.634433"
                                 z3="-1.070017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-0.063863"
                                 y3="2.344429"
                                 z3="1.083505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-2.043329"
                                 y3="1.200297"
                                 z3="0.750432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.812537"
                                 y3="0.134093"
                                 z3="1.432039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.383248"
                                 y3="1.762857"
                                 z3="0.83562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.380157"
                                 y3="2.451211"
                                 z3="-0.796698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.0453"
                                 y3="-0.000111"
                                 z3="-1.44607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-3.073341"
                                 y3="-1.278834"
                                 z3="-0.761557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.143296"
                                 y3="3.076744"
                                 z3="-1.920238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.378923"
                                 y3="2.897916"
                                 z3="-0.99896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.248908"
                                 y3="4.229386"
                                 z3="-0.60386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.469369"
                                 y3="-1.334579"
                                 z3="1.807043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.774732"
                                 y3="-0.032575"
                                 z3="2.817093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-4.18542"
                                 y3="0.309646"
                                 z3="1.766599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.723432"
                                 y3="4.063261"
                                 z3="1.792532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.892817"
                                 y3="4.755123"
                                 z3="0.152497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.309041"
                                 y3="4.054857"
                                 z3="0.975674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.901154"
                                 y3="1.720143"
                                 z3="-0.967996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.961388"
                                 y3="0.384951"
                                 z3="-0.428247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.395689"
                                 y3="0.449109"
                                 z3="-2.117534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a3 a13" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a19" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a10 a21" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a25" order="S"/>
                           <bond atomRefs2="a12 a26" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a12 a27" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a14 a31" order="S"/>
                           <bond atomRefs2="a15 a32" order="S"/>
                           <bond atomRefs2="a15 a33" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                        </bondArray>
                        <formula concise="C10H19Cl3O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">258.46479999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C10H19Cl3O2/c1-5-7(3)14-9(10(11,12)13)15-8(4)6-2/h7-9H,5-6H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,11,12,9,10,6,7,8,13,1,2,3,4,5/E:(1,2)(3,4)(5,6)(7,8)(11,12,13)(14,15)/rA:34ClClClOOCCCCCCCCCCHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s5;s4s5;s6;s7;s6;s7;s1s2s3s8;s9;s10;s6;s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3834493 0.3634988 0.2377935</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= 9870 NPrTT= 46729 LenC2= 8822 LenP2D= 26981.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 212 RedAO= T EigKep= 4.43D-03 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 208 208 208 208 208 MxSgAt= 34 MxSgA2= 34.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.73155325332</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.24577350811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.485779745210</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1921.88901623493</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.643242726816</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.04710061083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.158084375902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.08061963000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033519019166</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.09040115394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009781523945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.09118646227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000785308332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.09132103341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000134571139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.09132958485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008551436</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.09179963959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000470054741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.09179985224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000212654</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.09180002406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000171819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.09180034859</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000324533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.09180036544</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016848</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.09180036628</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.09180036630</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">-1922.09180036630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-1922.09180037</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.915446198625e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.583119579122e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.225682200182e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=259882369.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      156346 IEndB=      156346 NGot=   939524096 MDV=   684473420</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   684473420 LenY=   684428035</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=  22578 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    34.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     35 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=1111111111111111111111111111111111</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= 939523540 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=259736070.</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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 1.64D+02 2.85D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 102 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 3.10D+01 1.28D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 4.03D-01 1.06D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">102 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 2.83D-04 2.21D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 4.14D-08 2.13D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 3.21D-12 1.93D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 7.02D-16 2.46D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 468 with 105 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 147.87 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">162.158 8.320 150.953 3.779 -6.760 130.506</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">247.107 18.160 230.392 5.670 -17.626 233.038</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">PT2203.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-12-20T02:48:10.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="73">-100.71547 -100.71478 -100.71359 -18.78849 -18.76965 -10.07065 -10.03117 -9.97026 -9.95586 -9.90471 -9.89787 -9.89729 -9.88652 -9.88638 -9.88533 -9.19425 -9.19352 -9.19233 -7.02068 -7.02022 -7.01903 -7.00615 -7.00579 -7.00507 -7.00506 -7.00412 -7.00368 -0.98337 -0.92016 -0.84641 -0.75645 -0.75403 -0.74029 -0.72094 -0.67513 -0.65866 -0.63516 -0.59191 -0.57563 -0.54004 -0.53090 -0.51454 -0.47902 -0.46991 -0.44874 -0.42346 -0.41381 -0.40891 -0.40284 -0.39444 -0.37980 -0.36738 -0.35987 -0.35235 -0.34590 -0.34420 -0.33698 -0.33507 -0.32135 -0.31331 -0.30696 -0.30262 -0.30074 -0.29616 -0.29243 -0.28236 -0.28127 -0.27567 -0.26853 -0.26737 -0.25736 -0.23371 -0.21631</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="139">-0.08165 -0.04241 -0.03565 0.04789 0.05669 0.06674 0.07845 0.08793 0.09729 0.09924 0.11387 0.11918 0.12199 0.13036 0.13349 0.13597 0.14356 0.14451 0.15524 0.16289 0.16930 0.17175 0.17665 0.17838 0.18320 0.18877 0.19993 0.20503 0.20663 0.22256 0.22369 0.23004 0.23916 0.25048 0.26668 0.27305 0.27654 0.28519 0.29657 0.30062 0.31154 0.31853 0.32223 0.32937 0.35093 0.36074 0.37078 0.37342 0.38074 0.39327 0.39613 0.41551 0.42832 0.44200 0.44767 0.45053 0.45770 0.46641 0.47580 0.49341 0.50883 0.52705 0.57148 0.59250 0.61305 0.62550 0.65807 0.67606 0.68857 0.70998 0.73202 0.76748 0.77045 0.78558 0.80729 0.84352 0.85129 0.88239 0.88474 0.91018 0.91412 0.91697 0.93982 0.95681 0.96785 0.99166 0.99644 1.00968 1.03125 1.03559 1.05160 1.05641 1.07297 1.08376 1.09193 1.10563 1.11270 1.12423 1.12536 1.16773 1.18955 1.20939 1.22252 1.24975 1.26006 1.28527 1.30613 1.31908 1.38089 1.41080 1.69525 1.82832 5.86323 5.86421 5.88257 5.89251 5.91011 5.91101 5.91484 5.93074 5.93331 8.57361 8.73466 8.74780 22.39491 22.46425 22.48397 22.52966 22.58734 22.59760 22.62819 22.64920 22.66159 22.67238 41.52253 41.56931 217.44663 217.61883 217.63261</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="34">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="34">Cl Cl Cl O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="34">0.082463 0.113451 0.113184 -0.261174 -0.272257 0.059920 0.074069 0.168394 -0.365627 -0.368716 -0.721784 -0.718414 -0.635658 -0.701369 -0.707330 0.183739 0.185352 0.235375 0.210100 0.221401 0.244295 0.210413 0.232428 0.229585 0.218553 0.229659 0.226527 0.211932 0.208481 0.221032 0.227680 0.200488 0.219182 0.224627</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="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">Cl Cl Cl O O C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.082463 0.113451 0.113184 -0.261174 -0.272257 0.243660 0.259421 0.403769 0.065874 0.085992 -0.041218 -0.050297 -0.635658 -0.044176 -0.063033</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">-4.52793041e-01 1.68223368e+00 4.07252441e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.62157875e+02 8.31958680e+00 1.50952590e+02 3.77910340e+00 -6.76005628e+00 1.30505787e+02</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">-10.5788 -9.3926 -0.0012 -0.0011 -0.0002 6.1099 21.2264 31.9515 38.6038</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="96">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="96">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="96">19.6965 31.9063 38.5015 53.4098 60.1313 71.9040 81.2066 113.8169 138.9995 167.4936 194.1553 198.8264 207.4301 207.9112 215.3405 220.9335 238.3900 257.0087 270.2083 280.2525 288.9776 322.8615 355.5307 396.6416 408.1321 439.0465 448.0496 487.0516 599.8430 608.4943 708.5745 722.7168 769.2332 774.7759 801.8729 823.0016 853.7460 875.4592 953.5352 957.8337 971.9837 980.1056 981.1156 1005.2103 1028.2175 1035.4106 1055.1601 1086.1531 1087.2720 1155.7629 1159.6704 1172.0614 1174.8763 1252.1839 1253.2106 1278.1546 1286.2506 1300.0378 1324.9104 1327.2122 1338.7750 1345.1377 1357.0759 1385.0629 1388.5243 1391.2524 1394.0733 1459.3080 1460.9572 1463.1708 1464.7193 1476.3947 1478.8244 1479.8974 1482.8218 1488.3813 1488.6441 2940.9118 2948.5508 2972.3078 2980.1659 2982.2448 2993.9448 2994.0527 2995.8975 3004.9953 3047.5196 3054.1224 3072.8060 3076.2244 3085.3184 3086.0109 3095.1233 3095.5163 3098.0688 3099.4306</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="96">4.3686 6.8412 3.2157 4.0597 2.3423 2.5199 2.6159 3.5313 5.0258 5.8528 1.6097 1.4990 4.5230 1.0718 3.2651 1.6683 3.2572 3.8757 2.0959 2.7203 6.3506 3.0924 12.2474 3.2190 2.5019 4.1981 3.0241 3.1668 5.7417 4.9182 7.3256 5.5366 1.6582 1.3665 1.7190 2.0889 2.2906 2.9559 1.2341 1.2495 3.7783 1.7617 2.0994 4.9728 2.8241 2.8511 4.4325 1.8606 2.0654 1.9572 2.0178 1.9845 1.9787 1.2586 1.2524 1.1427 1.1763 1.2201 1.3143 1.3705 1.4320 1.4523 1.3005 1.2564 1.2669 1.2061 1.2046 1.0546 1.0578 1.0506 1.0560 1.0456 1.0440 1.0661 1.0668 1.0538 1.0520 1.0836 1.0843 1.0380 1.0366 1.0808 1.0453 1.0501 1.0373 1.0633 1.1002 1.0967 1.1001 1.0993 1.1003 1.1005 1.0994 1.0997 1.1003 1.0993</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="96">0.0010 0.0041 0.0028 0.0068 0.0050 0.0077 0.0102 0.0270 0.0572 0.0967 0.0358 0.0349 0.1147 0.0273 0.0892 0.0480 0.1091 0.1508 0.0902 0.1259 0.3125 0.1899 0.9121 0.2984 0.2455 0.4768 0.3577 0.4426 1.2172 1.0729 2.1670 1.7038 0.5781 0.4833 0.6512 0.8336 0.9837 1.3348 0.6611 0.6754 2.1031 0.9971 1.1906 2.9605 1.7592 1.8009 2.9076 1.2933 1.4385 1.5403 1.5988 1.6062 1.6092 1.1627 1.1589 1.0999 1.1466 1.2149 1.3593 1.4224 1.5122 1.5483 1.4111 1.4201 1.4391 1.3754 1.3793 1.3232 1.3303 1.3252 1.3348 1.3428 1.3451 1.3757 1.3821 1.3755 1.3736 5.5219 5.5542 5.4032 5.4244 5.6636 5.5207 5.5460 5.4852 5.6570 6.0204 6.0274 6.1201 6.1291 6.1713 6.1752 6.2052 6.2087 6.2222 6.2222</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="96">0.5827 0.0278 0.1199 0.2953 0.0769 0.1548 0.5390 0.0936 0.3872 0.0923 0.7097 0.1626 2.0597 0.2040 1.7444 0.3803 3.8155 0.9239 3.3392 1.6779 0.5713 2.3104 1.3864 1.5240 0.7458 8.7741 3.4926 2.9255 59.4998 7.0762 120.0161 89.5700 22.6793 27.6420 9.3650 24.2479 17.5412 30.6379 10.3666 8.6030 213.7880 32.8056 109.3336 98.1221 13.1466 20.0966 69.7533 22.6699 70.9411 8.3930 8.7099 7.6551 0.2623 6.2437 0.9926 3.7945 18.5066 1.6411 15.2653 9.8058 17.6062 1.7965 5.1135 15.6967 22.5563 23.2996 26.5533 3.5221 2.2044 17.3705 2.8651 7.5300 18.1403 11.2757 8.0685 7.4771 10.1780 35.7529 31.8438 28.4284 32.3660 31.0607 12.9600 33.3828 8.2095 26.5690 2.6297 14.1012 40.4911 45.6820 33.6775 65.4447 24.5079 34.2007 29.6077 27.0872</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="34">17 17 17 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="9792">0.03 0.02 0.10 0.10 -0.01 -0.02 0.00 -0.02 0.01 -0.02 -0.04 -0.03 -0.04 -0.11 -0.14 -0.03 -0.03 -0.04 -0.02 -0.02 0.03 -0.04 -0.04 -0.02 -0.03 -0.01 -0.06 -0.08 0.17 0.01 -0.05 -0.05 -0.04 0.01 -0.12 0.02 0.03 -0.02 0.02 -0.03 0.01 -0.11 -0.04 0.28 0.14 -0.01 -0.03 -0.03 0.03 -0.04 0.15 -0.10 -0.01 0.01 -0.02 0.01 -0.03 -0.03 -0.05 -0.06 -0.09 0.19 0.01 -0.15 0.19 -0.09 -0.06 -0.04 -0.04 -0.05 -0.06 -0.02 -0.06 -0.04 -0.04 -0.02 -0.11 -0.09 0.06 -0.24 0.03 0.03 -0.08 0.12 -0.04 0.05 -0.12 -0.03 -0.02 -0.15 -0.04 0.02 -0.11 0.03 0.26 0.24 -0.03 0.28 0.16 -0.10 0.40 0.14 0.04 -0.03 0.18 0.09 0.16 -0.09 -0.15 -0.09 -0.10 0.00 0.01 0.04 0.01 0.02 0.06 0.03 0.01 0.02 0.00 -0.01 0.02 0.01 0.01 0.04 0.04 0.01 -0.11 -0.01 -0.11 0.05 -0.06 0.01 0.08 0.01 0.06 0.06 -0.01 0.01 0.01 0.10 0.06 -0.25 -0.06 -0.20 0.02 0.11 0.01 0.06 -0.01 0.00 -0.06 0.02 0.00 0.03 0.08 0.05 -0.09 -0.05 -0.07 -0.14 -0.04 -0.11 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                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.279</scalar>
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5474</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.1402 1.4652 1.7189</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.5980 0.6056 -2.2036 3.1402 1.4652 1.7189</array>
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               </property>
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               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1922.0918004</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.384E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.599E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:ZeroPoint">0.2746196</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Thermal">0.2946602</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C10H19Cl3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.3267972 -0.9839827 0.6871487</array>
                  <array dataType="xsd:double"
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